2-methyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 838353
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H21N3O3/c1-17-12-16(10-14(17)21)5-8-18(9-6-16)15(22)11-19-7-3-2-4-13(19)20/h2-4,7H,5-6,8-12H2,1H3
• InChIKey: VJUFXUZVWOFMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(2-oxopyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(2-oxo-1(2H)-pyridinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.294937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2010946
• LogD (pH = 7.4): -1.2010945
• Log P: -1.2010945
• 摩尔折射率: 83.2033 cm^3
• 极化性: 31.194468 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.26
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2