(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide hydrochloride

• ChemBase编号: 153782
• 分子式: C26H43ClN4O5S2
• 平均质量: 591.22642
• 单一同位素质量: 590.23634018
• SMILES: Cc1ccccc1N1CCN(CC1)S(=O)(=O)C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[C@H](CCS(=O)(=O)C)N.Cl
• Canonical SMILES: O=C([C@H](CCS(=O)(=O)C)N)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C.Cl
• InChI: InChI=1S/C26H42N4O5S2.ClH/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33;/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31);1H/t20-,21+,23+,26-;/m1./s1
• InChIKey: GIUFQWFJHXXXEQ-SWJTYIIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide hydrochloride
• IUPAC传统名: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide hydrochloride
• 别名: 1-((7,7-Dimethyl-2(S)-(2(S)-amino-4-(methylsulfonyl)butyramido)bicyclo[2,2,1]heptan-1(S)-yl)methylsulfonyl)-4-(2-methylphenyl)piperazine hydrochloride; L-368,899

登记号

• MDL号: MFCD09753328
• PubChem SID: 24278804; 162247921
• PubChem CID: 56972193

理论计算性质

• Acid pKa: 14.921848
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7755988
• LogD (pH = 7.4): -0.1306271
• Log P: 0.28266034
• 摩尔折射率: 145.9543 cm^3
• 极化性: 58.2996 Å^3
• 极化表面积: 129.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL
• 外观: white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... OXTR(5021)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H42O5N4S2 · HCl

详细说明

Sigma Aldrich - L2540

Biochem/physiol Actions
L-368,899 is a non-peptide oxytocin receptor (OTR) antagonist.