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

• ChemBase编号: 780046
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-3-4-5-6-9-23-14-20(27-19(23)26)7-10-22(11-8-20)18(25)16-13-21-15(2)12-17(16)24/h12-13H,3-11,14H2,1-2H3,(H,21,24)
• InChIKey: DAQKFYJATFYNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5417482
• LogD (pH = 7.4): 1.5417409
• Log P: 1.5417486
• 摩尔折射率: 103.4675 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 6