6-methyl-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 506494
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H30N4O3/c1-19-17-24(32)25(27(34)30-22-12-6-8-16-29-26(22)33)23(14-13-20-9-3-2-4-10-20)31(19)18-21-11-5-7-15-28-21/h2-5,7,9-11,15,17,22H,6,8,12-14,16,18H2,1H3,(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: VGZTUTSCXSQJDV-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-[(3S)-2-oxo-3-azepanyl]-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.424222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6937592
• LogD (pH = 7.4): 2.7109013
• Log P: 2.7111282
• 摩尔折射率: 133.1868 cm^3
• 极化性: 50.0959 Å^3
• 极化表面积: 91.4 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: 1.27
• LOG S: -4.8
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7