(2R,4R)-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 384125
• 分子式: C13H16Cl2N2O2
• 平均质量: 303.18434
• 单一同位素质量: 302.05888312
• SMILES: N1[C@@H](C(=O)NCCc2c(cc(cc2)Cl)Cl)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H16Cl2N2O2/c14-9-2-1-8(11(15)5-9)3-4-16-13(19)12-6-10(18)7-17-12/h1-2,5,10,12,17-18H,3-4,6-7H2,(H,16,19)/t10-,12-/m1/s1
• InChIKey: AGHHTEDMEYRPGQ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.798082
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6958923
• LogD (pH = 7.4): -0.31839365
• Log P: 1.3931181
• 摩尔折射率: 75.0783 cm^3
• 极化性: 29.644701 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4