(3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 694346
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C13H17ClN2O2/c1-2-9-7-10(14)3-4-12(9)15-13(18)16-6-5-11(17)8-16/h3-4,7,11,17H,2,5-6,8H2,1H3,(H,15,18)/t11-/m1/s1
• InChIKey: DLYIJZPCWQVYCL-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.463521
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1448975
• LogD (pH = 7.4): 2.144897
• Log P: 2.1448975
• 摩尔折射率: 72.697 cm^3
• 极化性: 27.259989 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2