(2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 461948
• 分子式: C15H19ClN2O2
• 平均质量: 294.77656
• 单一同位素质量: 294.11350554
• SMILES: C(=O)(NC1(c2ccc(cc2)Cl)CCC1)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN2O2/c16-11-4-2-10(3-5-11)15(6-1-7-15)18-14(20)13-8-12(19)9-17-13/h2-5,12-13,17,19H,1,6-9H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: MRWIJLZJJDDLGP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 12.663364
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7543002
• LogD (pH = 7.4): -0.37594965
• Log P: 1.3343141
• 摩尔折射率: 77.2203 cm^3
• 极化性: 30.673878 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3