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

• ChemBase编号: 623340
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(c(Oc2c(CNC(=O)[C@H]3NCCC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C([C@@H]1CCCN1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H19F2N3O2/c1-11-6-7-14(16(20)15(11)19)25-18-12(4-2-9-22-18)10-23-17(24)13-5-3-8-21-13/h2,4,6-7,9,13,21H,3,5,8,10H2,1H3,(H,23,24)/t13-/m0/s1
• InChIKey: OXXPTIREMLPKMP-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.50726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4860832
• LogD (pH = 7.4): 0.37242886
• Log P: 2.7199626
• 摩尔折射率: 89.2672 cm^3
• 极化性: 33.965717 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: 1.25
• LOG S: -2.8
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5