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

• ChemBase编号: 575458
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1ccc(Cl)cc1)C(C)C)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25ClN2O3/c1-12(2)15-10-21(11-16(15)18(23)24)8-7-17(22)20-9-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: XURSNEQBWNKXAJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.604472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20384157
• LogD (pH = 7.4): -0.19967726
• Log P: -0.19956252
• 摩尔折射率: 94.1565 cm^3
• 极化性: 36.827183 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: 2.72
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7