(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 436244
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-9-6-12(13(20-2)7-11(9)15)16-14(19)17-5-3-4-10(17)8-18/h6-7,10,18H,3-5,8H2,1-2H3,(H,16,19)/t10-/m1/s1
• InChIKey: PQROPRYSEDJFFU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.06002
• LogD (pH = 7.4): 2.0600052
• Log P: 2.0600202
• 摩尔折射率: 79.2038 cm^3
• 极化性: 29.808548 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.8
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3