2-(2-methylpropyl)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 432824
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)N1CCOCC1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-17(2)14-26-16-21(11-19(26)27)3-5-24(6-4-21)15-18-12-22-20(23-13-18)25-7-9-28-10-8-25/h12-13,17H,3-11,14-16H2,1-2H3
• InChIKey: YCUXMJABKPHPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1046053
• LogD (pH = 7.4): 0.6414041
• Log P: 1.2437395
• 摩尔折射率: 111.0194 cm^3
• 极化性: 42.229614 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5