1,5,6-trimethyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 350574
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C15H23N3O2/c1-10-9-13(15(20)18(3)11(10)2)14(19)17-8-6-12-5-4-7-16-12/h9,12,16H,4-8H2,1-3H3,(H,17,19)/t12-/m0/s1
• InChIKey: HYBAUEDVZLZLHF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-2-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.564247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.389619
• LogD (pH = 7.4): -3.2960534
• Log P: -0.14893065
• 摩尔折射率: 80.6373 cm^3
• 极化性: 30.362402 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.68
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4