(3S,4S)-4-cyclopropyl-1-(4-phenoxybutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 861879
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCOc1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCOc1ccccc1
• InChI: InChI=1S/C18H23NO4/c20-17(7-4-10-23-14-5-2-1-3-6-14)19-11-15(13-8-9-13)16(12-19)18(21)22/h1-3,5-6,13,15-16H,4,7-12H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: ZMPVESDOTIMPJW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4-phenoxybutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4-phenoxybutanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(4-phenoxybutanoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2092133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56695294
• LogD (pH = 7.4): -1.1502428
• Log P: 1.8769255
• 摩尔折射率: 85.1217 cm^3
• 极化性: 33.38632 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.59
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7