(3S,4R)-1-[4-(azepan-1-yl)-4-oxobutanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 476348
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)N1CCCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H28N2O4/c24-19(22-12-6-1-2-7-13-22)10-11-20(25)23-14-17(18(15-23)21(26)27)16-8-4-3-5-9-16/h3-5,8-9,17-18H,1-2,6-7,10-15H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: ZMHUNEXVDLAEAP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(azepan-1-yl)-4-oxobutanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(azepan-1-yl)-4-oxobutanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-azepan-1-yl-4-oxobutanoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.109705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056009058
• LogD (pH = 7.4): -1.6323187
• Log P: 1.4604971
• 摩尔折射率: 101.7047 cm^3
• 极化性: 39.441517 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5