(2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 505339
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(c(CNC(=O)[C@H]2NCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C([C@@H]1CCCN1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O2/c18-12-5-6-15(13(19)9-12)24-17-11(3-1-8-21-17)10-22-16(23)14-4-2-7-20-14/h1,3,5-6,8-9,14,20H,2,4,7,10H2,(H,22,23)/t14-/m0/s1
• InChIKey: MKXQDOCEJNQPKP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.3910675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9994574
• LogD (pH = 7.4): -0.14049076
• Log P: 2.2065413
• 摩尔折射率: 84.226 cm^3
• 极化性: 32.21195 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: 1.02
• LOG S: -2.5
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5