2-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 619699
• 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)CCNCC2)CCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCN2CC3(CCNCC3)CCC2=O)cc(n1)C
• InChI: InChI=1S/C20H33N5O/c1-3-4-5-17-23-16(2)14-18(24-17)22-12-13-25-15-20(7-6-19(25)26)8-10-21-11-9-20/h14,21H,3-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: RFCVOSKOIIFHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.725682
• LogD (pH = 7.4): -0.68630016
• Log P: 1.9887726
• 摩尔折射率: 106.1609 cm^3
• 极化性: 40.26162 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7