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

• ChemBase编号: 451786
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCCc1c(OC)cccc1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-10-21(11-16(15)19(23)24)12-18(22)20-9-8-14-6-4-5-7-17(14)25-3/h4-7,13,15-16H,8-12H2,1-3H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: JMLSYBNOYVABPT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.575307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9074078
• LogD (pH = 7.4): -0.91840744
• Log P: -0.9049222
• 摩尔折射率: 95.8705 cm^3
• 极化性: 37.471355 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8