2-methoxy-N-[(3R,5S)-1-(3-methoxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 678247
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2c(nccc2)OC)C1)CCCOC
• Canonical SMILES: COCCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1cccnc1OC
• InChI: InChI=1S/C17H26N4O4/c1-18-16(23)14-10-12(11-21(14)8-5-9-24-2)20-15(22)13-6-4-7-19-17(13)25-3/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,18,23)(H,20,22)/t12-,14+/m1/s1
• InChIKey: PVLYWQDLXJQFQG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,5S)-1-(3-methoxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(3R,5S)-1-(3-methoxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{(3R,5S)-1-(3-methoxypropyl)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.19305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1348748
• LogD (pH = 7.4): -0.7861295
• Log P: -0.6468203
• 摩尔折射率: 93.6963 cm^3
• 极化性: 35.95672 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.46
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8