(2R)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 696157
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@@H]2NCCC2)cccn1
• Canonical SMILES: O=C([C@H]1CCCN1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-6-3-7-14(2)17(13)24-19-15(8-4-11-21-19)12-22-18(23)16-9-5-10-20-16/h3-4,6-8,11,16,20H,5,9-10,12H2,1-2H3,(H,22,23)/t16-/m1/s1
• InChIKey: FLDRICCIEUTSQD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.960308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25821182
• LogD (pH = 7.4): 0.5990298
• Log P: 2.9479802
• 摩尔折射率: 93.8756 cm^3
• 极化性: 36.342926 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.94
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5