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

• ChemBase编号: 789605
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-6-15(3)23-13-20(27-19(23)26)9-11-22(12-10-20)18(25)16-8-7-14(2)21(4)17(16)24/h7-8,15H,5-6,9-13H2,1-4H3
• InChIKey: AFTHKUJPXVWLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0359721
• LogD (pH = 7.4): 1.0359727
• Log P: 1.0359727
• 摩尔折射率: 104.0099 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4