4-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 764164
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H26N4O3/c1-13-4-5-14(16(24)21(13)3)17(25)22-11-10-20(2)18(12-22)7-6-15(23)19-9-8-18/h4-5H,6-12H2,1-3H3,(H,19,23)
• InChIKey: ZFLIJWGGEQHVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.368641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6649356
• LogD (pH = 7.4): -1.8999362
• Log P: -1.1902559
• 摩尔折射率: 97.2152 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -1.34
• LOG S: -1.89
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 1