2-(prop-2-en-1-yl)-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 347446
• 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)CCN(Cc1cnc(nc1)NCCC)CC2)CC=C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CC=C
• InChI: InChI=1S/C20H31N5O/c1-3-9-21-19-22-13-17(14-23-19)15-24-11-7-20(8-12-24)6-5-18(26)25(16-20)10-4-2/h4,13-14H,2-3,5-12,15-16H2,1H3,(H,21,22,23)
• InChIKey: JBWKWVBKHARVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(prop-2-en-1-yl)-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-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): -0.847485
• LogD (pH = 7.4): 0.91866475
• Log P: 1.6378199
• 摩尔折射率: 107.0022 cm^3
• 极化性: 40.175438 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: 1.84
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7