2-butyl-8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 655972
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2CC3(CN(C(=O)CC3)CCCC)CCC2)cn1)N(C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cnc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O/c1-4-5-11-25-16-20(9-7-18(25)26)8-6-10-24(15-20)14-17-12-21-19(22-13-17)23(2)3/h12-13H,4-11,14-16H2,1-3H3
• InChIKey: IZAXGECHDOJUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-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): -0.2320062
• LogD (pH = 7.4): 1.5187402
• Log P: 2.1423118
• 摩尔折射率: 106.5213 cm^3
• 极化性: 40.416454 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: 2.53
• LOG S: -3.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6