(3S,4S)-1-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 848335
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCC(=O)NCc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23ClN2O3/c19-14-5-1-12(2-6-14)9-20-17(22)7-8-21-10-15(13-3-4-13)16(11-21)18(23)24/h1-2,5-6,13,15-16H,3-4,7-11H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: RCHHCHYIHHKRSQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{3-[(4-chlorobenzyl)amino]-3-oxopropyl}-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4732406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6664065
• LogD (pH = 7.4): -0.66346663
• Log P: -0.66329354
• 摩尔折射率: 92.3543 cm^3
• 极化性: 36.107906 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.21
• LOG S: -3.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7