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

• ChemBase编号: 610263
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H29N3O4/c1-3-21-9-5-16(13-17(21)24)19(26)22-10-6-20(7-11-22)14-18(25)23(15-20)8-4-12-27-2/h5,9,13H,3-4,6-8,10-12,14-15H2,1-2H3
• InChIKey: MIVIMUMXIHPJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethyl-2-oxopyridine-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8742332
• LogD (pH = 7.4): -0.8742318
• Log P: -0.87423176
• 摩尔折射率: 103.7754 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6