(3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(3-methylpyridin-2-yl)methyl]amino}pyrrolidine-1-carboxamide

• ChemBase编号: 518384
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCc1ncccc1C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCc1ncccc1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-3-4-8-15(13)22-19(25)23-11-17(18(24)12-23)21-10-16-14(2)7-5-9-20-16/h3-9,17-18,21,24H,10-12H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: NKCQANZUUGINDV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(3-methylpyridin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(3-methylpyridin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-hydroxy-N-(2-methylphenyl)-4-{[(3-methyl-2-pyridinyl)methyl]amino}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.482034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.009518275
• LogD (pH = 7.4): 1.5541453
• Log P: 1.8333819
• 摩尔折射率: 97.7951 cm^3
• 极化性: 37.34941 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.02
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4