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

• ChemBase编号: 748498
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)NCCC)CCC2)CC1CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H33N5O/c1-2-9-22-20-23-11-18(12-24-20)13-25-10-3-7-21(15-25)8-6-19(27)26(16-21)14-17-4-5-17/h11-12,17H,2-10,13-16H2,1H3,(H,22,23,24)
• InChIKey: JXCQIQFFKDLGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): -0.53507864
• LogD (pH = 7.4): 1.2163315
• Log P: 1.8430548
• 摩尔折射率: 109.6275 cm^3
• 极化性: 41.530018 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7