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

• ChemBase编号: 359677
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(c(OCC(=O)N)cc1)Cl)C(=O)O
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c18-14-5-10(1-4-15(14)24-9-16(19)21)6-20-7-12(11-2-3-11)13(8-20)17(22)23/h1,4-5,11-13H,2-3,6-9H2,(H2,19,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: SFTMVCGWUXHIGP-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1352432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.281625
• LogD (pH = 7.4): -1.2908086
• Log P: -1.2808635
• 摩尔折射率: 89.2214 cm^3
• 极化性: 35.007633 Å^3
• 极化表面积: 92.86 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7