(2R)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 711121
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)[C@@H]2NCCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@H]1CCCN1
• InChI: InChI=1S/C18H21N3O3/c1-23-15-8-2-3-9-16(15)24-18-13(6-4-11-20-18)12-21-17(22)14-7-5-10-19-14/h2-4,6,8-9,11,14,19H,5,7,10,12H2,1H3,(H,21,22)/t14-/m1/s1
• InChIKey: BOQMQBKVKSCUNT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.644537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4427124
• LogD (pH = 7.4): -0.5854284
• Log P: 1.7634662
• 摩尔折射率: 90.2564 cm^3
• 极化性: 35.332706 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6