3-(2-ethoxypyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 360927
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H26N4O3/c1-3-25-15-14(6-4-9-19-15)16(23)22-12-7-18(8-13-22)17(24)20-10-5-11-21(18)2/h4,6,9H,3,5,7-8,10-13H2,1-2H3,(H,20,24)
• InChIKey: WSEXLYBZNLFPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxypyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2-ethoxypyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-ethoxypyridin-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.537692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.270047
• LogD (pH = 7.4): -0.5726289
• Log P: -0.114735134
• 摩尔折射率: 95.489 cm^3
• 极化性: 36.350147 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3