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

• ChemBase编号: 738149
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H25N3O4/c1-12(2)14-6-5-13(15(22)20(14)4)16(23)21-9-7-18(8-10-21)11-19(3)17(24)25-18/h5-6,12H,7-11H2,1-4H3
• InChIKey: XAUDCKHPVWKWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-methyl-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): 0.18299332
• LogD (pH = 7.4): 0.18299387
• Log P: 0.18299387
• 摩尔折射率: 94.7131 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.23
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2