2-[2-(dimethylamino)ethyl]-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522787
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H32N4O3/c1-4-28-19-17(7-5-11-22-19)20(27)25-12-6-9-21(16-25)10-8-18(26)24(15-21)14-13-23(2)3/h5,7,11H,4,6,8-10,12-16H2,1-3H3
• InChIKey: MHGKEVAYRDKSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(2-ethoxypyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(2-ethoxypyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9484806
• LogD (pH = 7.4): -0.19310835
• Log P: 0.90625536
• 摩尔折射率: 109.3254 cm^3
• 极化性: 41.859886 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.09
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6