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

• ChemBase编号: 497653
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(c(=O)c1)CC)C
• InChI: InChI=1S/C20H29N3O4/c1-4-6-15(3)23-14-20(27-19(23)26)8-11-22(12-9-20)18(25)16-7-10-21(5-2)17(24)13-16/h7,10,13,15H,4-6,8-9,11-12,14H2,1-3H3
• InChIKey: RVXXYWHSIIDVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-2-oxopyridine-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-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): 1.0385177
• LogD (pH = 7.4): 1.0385187
• Log P: 1.0385187
• 摩尔折射率: 102.8643 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5