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

• ChemBase编号: 794605
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(c(Oc2c(CNC(=O)[C@H]3NC[C@@H](C3)O)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC(=O)[C@@H]1C[C@H](CN1)O
• InChI: InChI=1S/C18H19F2N3O3/c1-10-4-5-14(16(20)15(10)19)26-18-11(3-2-6-21-18)8-23-17(25)13-7-12(24)9-22-13/h2-6,12-13,22,24H,7-9H2,1H3,(H,23,25)/t12-,13+/m1/s1
• InChIKey: SXPWMJNIPUUCTN-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.516547
• LogD (pH = 7.4): -0.13851228
• Log P: 1.5722651
• 摩尔折射率: 90.5851 cm^3
• 极化性: 34.63753 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5