(3S,4R)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 782234
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCN(CCC1)C)c1ccccc1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21-9-5-10-22(13-12-21)11-8-19(24)23-14-17(18(15-23)20(25)26)16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: HMCFTHCYHWIFDE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9503357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.298531
• LogD (pH = 7.4): -2.0022092
• Log P: -2.0053735
• 摩尔折射率: 101.4967 cm^3
• 极化性: 39.425632 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5