1,9-dimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 669121
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)cn(c(=O)cc1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-19-9-8-18(7-6-16(19)24)13-22(11-10-21(18)3)17(25)14-4-5-15(23)20(2)12-14/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: WWMMDZVMNZIJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6356807
• LogD (pH = 7.4): -1.8964188
• Log P: -1.3208417
• 摩尔折射率: 96.2177 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.29
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1