2-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 617088
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12-9-15(21)20(17-13(12)2)11-16(22)19-8-6-5-7-14(10-19)18(3)4/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1
• InChIKey: WCNLXHVJMFOPLQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.600483
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8311455
• LogD (pH = 7.4): -1.2374796
• Log P: 0.36949947
• 摩尔折射率: 87.2227 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3