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

• ChemBase编号: 452182
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)NCCC)CCC2)C1CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H31N5O/c1-2-9-21-19-22-11-16(12-23-19)13-24-10-3-7-20(14-24)8-6-18(26)25(15-20)17-4-5-17/h11-12,17H,2-10,13-15H2,1H3,(H,21,22,23)
• InChIKey: CUXUSHBEJLVMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{[2-(propylamino)-5-pyrimidinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80605364
• LogD (pH = 7.4): 0.93718386
• Log P: 1.5280421
• 摩尔折射率: 104.8967 cm^3
• 极化性: 39.68908 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6