3-(pentan-2-yl)-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 355544
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)N1CCCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-3-6-17(2)26-16-21(28-20(26)27)7-11-24(12-8-21)15-18-13-22-19(23-14-18)25-9-4-5-10-25/h13-14,17H,3-12,15-16H2,1-2H3
• InChIKey: PDPRJWYUKZYGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5438565
• LogD (pH = 7.4): 2.1871047
• Log P: 2.549469
• 摩尔折射率: 110.7395 cm^3
• 极化性: 42.22972 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6