(3S,4S)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 443169
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCC(=O)NC1CCCCCC1)C(=O)O
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H30N2O3/c21-17(19-14-5-3-1-2-4-6-14)9-10-20-11-15(13-7-8-13)16(12-20)18(22)23/h13-16H,1-12H2,(H,19,21)(H,22,23)/t15-,16+/m0/s1
• InChIKey: BTSPJCXWMSORLF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(cycloheptylamino)-3-oxopropyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3352566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7501862
• LogD (pH = 7.4): -0.74824303
• Log P: -0.74799514
• 摩尔折射率: 88.5521 cm^3
• 极化性: 34.953934 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6