2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654597
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C)C
• InChI: InChI=1S/C22H37N5O/c1-6-19-17(2)23-18(3)24-21(19)26-14-10-22(11-15-26)9-8-20(28)27(16-22)13-7-12-25(4)5/h6-16H2,1-5H3
• InChIKey: XZDPTROSMISBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-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): -2.1122544
• LogD (pH = 7.4): 0.56385857
• Log P: 2.546173
• 摩尔折射率: 116.3691 cm^3
• 极化性: 43.867317 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6