2-[3-(dimethylamino)propyl]-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 723637
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2cnc(nc2)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O/c1-17-21-13-18(14-22-17)15-24-11-7-20(8-12-24)6-5-19(26)25(16-20)10-4-9-23(2)3/h13-14H,4-12,15-16H2,1-3H3
• InChIKey: ZIMNQQZQVXJYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(2-methylpyrimidin-5-yl)methyl]-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): -5.35857
• LogD (pH = 7.4): -2.0674136
• Log P: 0.52860075
• 摩尔折射率: 105.936 cm^3
• 极化性: 40.727814 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6