8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 788868
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H21N3O4/c1-10-8-11(2)17-13(20)12(10)14(21)19-6-4-16(5-7-19)9-18(3)15(22)23-16/h8H,4-7,9H2,1-3H3,(H,17,20)
• InChIKey: IWFXAKREZFBWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.033965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6848178
• LogD (pH = 7.4): -0.6849055
• Log P: -0.6848161
• 摩尔折射率: 85.1028 cm^3
• 极化性: 31.923378 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.8
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1