(2S,3S)-2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 154357
• 分子式: C28H32N2O
• 平均质量: 412.56648
• 单一同位素质量: 412.25146365
• SMILES: COc1ccccc1CN[C@@H]1[C@@H](N2CCC1CC2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2
• InChI: InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
• InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: (2S,3S)-2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• 别名: (2S,3S)-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine; (2S-cis)-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine; CP 96345; (2S,3S)-cis-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine; CP-96345

登记号

• CAS号: 132746-60-2
• PubChem SID: 162248496
• PubChem CID: 104943

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6191966
• LogD (pH = 7.4): 3.0384138
• Log P: 5.3212504
• 摩尔折射率: 127.3439 cm^3
• 极化性: 50.21803 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble24 mg/mL
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38-50/53
• 安全公开号: 26-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H400
• GHS警示性声明: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H32N2O

详细说明

Sigma Aldrich - C9373

Biochem/physiol Actions
CP-96345 is a selective NK1 antagonist. CP96345 inhibits substance P-induced salivation in the rat by classical in vivo bioassay, but did not inhibit NK2, NK3, or numerous other receptors.

Toronto Research Chemicals - C781210

CP 96345 is a potent and selective non-peptide NK1 receptor antagonist. CP 96345 attenuates substance P-induced salivary response and inhibits neurogenic inflammation in vivo.

参考文献

• Snider, et al.: Science, 251. 435 (1991)
• Lembeck, et al.: Br. J. Pharmacol., 105, 527 (1991)
• Bang, et al.: J. Pharmacol. Exp. Ther., 305 , 31 (1991)