2-methyl-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 842766
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H21N3O3/c1-17-7-3-4-12(14(17)21)15(22)19-8-5-16(6-9-19)10-13(20)18(2)11-16/h3-4,7H,5-6,8-11H2,1-2H3
• InChIKey: IIYJJKGMQJIDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(1-methyl-2-oxopyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0918355
• LogD (pH = 7.4): -1.0918348
• Log P: -1.0918348
• 摩尔折射率: 83.193 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: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.15
• LOG S: -1.74
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1