2-cyclopropyl-9-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 679994
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c([nH]c(=O)cc1C)C)C(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-13-11-16(24)21-14(2)18(13)19(26)22-9-7-20(8-10-22)6-5-17(25)23(12-20)15-3-4-15/h11,15H,3-10,12H2,1-2H3,(H,21,24)
• InChIKey: SEYCQVIVLHRADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.02142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11213621
• LogD (pH = 7.4): -0.11222486
• Log P: -0.11213285
• 摩尔折射率: 100.1345 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2