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

• ChemBase编号: 372082
• 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)Cc1c(C)cccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C27H30N4O3/c1-18-9-3-4-10-20(18)16-23-25(27(34)30-22-12-6-8-14-29-26(22)33)24(32)15-19(2)31(23)17-21-11-5-7-13-28-21/h3-5,7,9-11,13,15,22H,6,8,12,14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: IMAWXYDTRVLDNP-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7626123
• LogD (pH = 7.4): 2.779754
• Log P: 2.7799811
• 摩尔折射率: 133.627 cm^3
• 极化性: 50.093876 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.51
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6