2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 475865
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncccc1C(=O)NC
• InChI: InChI=1S/C19H30N4O3/c1-13-7-22(8-14(2)26-13)9-15-10-23(11-16(15)12-24)18-17(19(25)20-3)5-4-6-21-18/h4-6,13-16,24H,7-12H2,1-3H3,(H,20,25)/t13-,14+,15-,16-/m1/s1
• InChIKey: XULILEANWWKWGL-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.089459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1135967
• LogD (pH = 7.4): -0.30758214
• Log P: 0.20128661
• 摩尔折射率: 102.4012 cm^3
• 极化性: 38.743484 Å^3
• 极化表面积: 77.93 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: 2
• Log P: -0.52
• LOG S: -2.71
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5