5-(azepane-1-carbonyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 642421
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H41N3O3/c1-19(2)16-30-17-22(25(32)23(18-30)27(34)31-13-7-5-6-8-14-31)26(33)29-12-11-20-9-10-21-15-24(20)28(21,3)4/h9,17-19,21,24H,5-8,10-16H2,1-4H3,(H,29,33)/t21-,24-/m0/s1
• InChIKey: XZXRLVKGCJOZNH-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.578345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7557943
• LogD (pH = 7.4): 3.7557952
• Log P: 3.7557952
• 摩尔折射率: 136.8721 cm^3
• 极化性: 52.284477 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6