[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 670134
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-18(3)8-14-9-19(10-15(14)11-20)16(21)13-6-5-12(2)17-7-13/h5-7,14-15,20H,4,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: VNGAYPLRKGMGKA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(6-methylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8124452
• LogD (pH = 7.4): -2.482906
• Log P: -0.40401018
• 摩尔折射率: 83.9838 cm^3
• 极化性: 32.020863 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.78
• LOG S: -1.97
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5