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

• ChemBase编号: 723183
• 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)CC(CC)CC)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-15(5-2)12-23-13-20(27-19(23)26)6-8-22(9-7-20)18(25)16-11-21-14(3)10-17(16)24/h10-11,15H,4-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: JJHPROCKGIIMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-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-(2-ethylbutyl)-8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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): 1.4621524
• LogD (pH = 7.4): 1.462145
• Log P: 1.4621528
• 摩尔折射率: 103.3381 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.15
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5