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

• ChemBase编号: 559147
• 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)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H]1CCCN1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N3O2/c18-13-6-5-12(9-14(13)19)24-17-11(3-1-8-21-17)10-22-16(23)15-4-2-7-20-15/h1,3,5-6,8-9,15,20H,2,4,7,10H2,(H,22,23)/t15-/m1/s1
• InChIKey: AETFKSWMWGEBIL-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9994648
• LogD (pH = 7.4): -0.14046432
• Log P: 2.2065413
• 摩尔折射率: 84.226 cm^3
• 极化性: 32.209797 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: 1.07
• LOG S: -2.54
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5