3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 729095
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)16-10-9-15(17(22)20(16)5)18(23)21-11-7-6-8-14(12-21)19(3)4/h9-10,13-14H,6-8,11-12H2,1-5H3/t14-/m0/s1
• InChIKey: PKBWEHFQDBTLEO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-6-isopropyl-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7138798
• LogD (pH = 7.4): -0.12000065
• Log P: 1.4865363
• 摩尔折射率: 95.2779 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.49
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3