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

• ChemBase编号: 698156
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C18H21N3O4/c1-24-15-6-2-3-7-16(15)25-18-12(5-4-8-19-18)10-21-17(23)14-9-13(22)11-20-14/h2-8,13-14,20,22H,9-11H2,1H3,(H,21,23)/t13-,14+/m1/s1
• InChIKey: JJJHDRGMRWGHPC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4731507
• LogD (pH = 7.4): -1.0952724
• Log P: 0.61576855
• 摩尔折射率: 91.5743 cm^3
• 极化性: 35.96804 Å^3
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.41
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 6