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

• ChemBase编号: 649547
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H26N4O4/c1-21-10-11-22(12-18(21)7-6-14(23)19-9-8-18)17(24)13-4-5-15(25-2)20-16(13)26-3/h4-5H,6-12H2,1-3H3,(H,19,23)
• InChIKey: QSPWSWZIFKGHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,6-dimethoxypyridin-3-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.815205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.067473
• LogD (pH = 7.4): -0.3768768
• Log P: 0.0666192
• 摩尔折射率: 97.0905 cm^3
• 极化性: 37.060932 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3