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

• ChemBase编号: 565279
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)CCC(=O)NCc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-2-4-14-11-21(12-16(14)18(23)24)8-7-17(22)20-10-13-5-3-6-15(19)9-13/h3,5-6,9,14,16H,2,4,7-8,10-12H2,1H3,(H,20,22)(H,23,24)/t14-,16-/m1/s1
• InChIKey: SFLCSPRUINBUPD-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5984452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.046164893
• LogD (pH = 7.4): -0.042219136
• Log P: -0.042007416
• 摩尔折射率: 94.2089 cm^3
• 极化性: 36.82778 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8