1-methyl-9-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 671541
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)15-6-5-14(16(24)22(15)4)17(25)23-10-7-19(8-11-23)18(26)20-9-12-21(19)3/h5-6,13H,7-12H2,1-4H3,(H,20,26)
• InChIKey: MYNOFEROOWCAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.899791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7698864
• LogD (pH = 7.4): -0.5587408
• Log P: -0.4640964
• 摩尔折射率: 101.772 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2