[1H-indol-2-yl(13C,2H2)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride

• ChemBase编号: 163553
• 分子式: C21H21ClN2
• 平均质量: 337.85049484
• 单一同位素质量: 337.1426812
• SMILES: c1c(c2c(cc1)cccc2)[C@H](N[13CH2]c1cc2c([nH]1)cccc2)C.Cl
• Canonical SMILES: C[C@H](c1cccc2c1cccc2)N[13CH2]c1cc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C21H20N2.ClH/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18;/h2-13,15,22-23H,14H2,1H3;1H/t15-;/m1./s1/i14+1
• InChIKey: KFILKQPBQZIRST-LEWQUPIGSA-N

名称和登记号

名称

• IUPAC标准名: [1H-indol-2-yl(^1^3C,^2H₂)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• IUPAC传统名: [1H-indol-2-yl(^1^3C,^2H₂)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• 别名: N-[(1R)-1-(1-Naphthalenyl)ethyl]-1H-indole-2-(methan-13C,d2)amine Hydrochloride; (R)-2-[[[1-(1-Naphthyl)ethyl]amino]methyl-13C,d2]-1H-indole Hydrochloride; Calindol-13C,d2 Hydrochloride

登记号

• CAS号: 1217828-76-6
• PubChem SID: 162257688
• PubChem CID: 46780154

理论计算性质

• Acid pKa: 15.665526
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.5963048
• LogD (pH = 7.4): 2.9834266
• Log P: 4.6808825
• 摩尔折射率: 95.7516 cm^3
• 极化性: 39.99582 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Tan Solid
• 熔点: >198°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C148702

A new labelled calcimimetic acting at the calcium sensing receptor; a positive allosteric modulator of the human Ca2+ receptor, activates an extracellular ligand-binding domain-deleted Rhodopsin-like seven-transmembrane structure in the absence of Ca2+.

参考文献

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• Palczewski, K., et al.: Science, 289, 739 (1990)
• Nemeth, E., et al.: J. Pharmacol. Exp. Ther., 299, 323 (1990)
• Kew, J., et al.: Pharmacol. Ther., 104,