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

• ChemBase编号: 643755
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)NCCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-15-6-2-13(3-7-15)8-9-20-18(22)12-21-10-16(14-4-5-14)17(11-21)19(23)24/h2-3,6-7,14,16-17H,4-5,8-12H2,1H3,(H,20,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: LNEZBRDWNPLIDK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5005782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3711095
• LogD (pH = 7.4): -1.3837856
• Log P: -1.3691113
• 摩尔折射率: 94.0683 cm^3
• 极化性: 36.74907 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: 2.42
• LOG S: -3.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8