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

• ChemBase编号: 654194
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1c(C)[nH]c(cc1=O)C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-6-14(3)23-12-20(27-19(23)26)7-9-22(10-8-20)18(25)17-15(4)21-13(2)11-16(17)24/h11,14H,5-10,12H2,1-4H3,(H,21,24)
• InChIKey: MXCNGJRBCRBSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2712584
• LogD (pH = 7.4): 1.271242
• Log P: 1.2712591
• 摩尔折射率: 104.5034 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4