N-ethyl-6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 445738
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2ncc(C(=O)NCC)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1C[C@H]([C@H](C1)CO)CN(CC)C
• InChI: InChI=1S/C17H28N4O2/c1-4-18-17(23)13-6-7-16(19-8-13)21-10-14(9-20(3)5-2)15(11-21)12-22/h6-8,14-15,22H,4-5,9-12H2,1-3H3,(H,18,23)/t14-,15-/m1/s1
• InChIKey: JKYAAXVOVUTKER-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.554653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1902661
• LogD (pH = 7.4): -1.8746364
• Log P: 0.3002529
• 摩尔折射率: 93.9863 cm^3
• 极化性: 35.080338 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.92
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7