7-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 321297
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(ncc(CN2CC3(COCC3)CCC2)cn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H26N4O2/c1-2-17(3-7-23-14-17)13-20(4-1)12-15-10-18-16(19-11-15)21-5-8-22-9-6-21/h10-11H,1-9,12-14H2
• InChIKey: KNEYJHYPSUJDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6212578
• LogD (pH = 7.4): 0.1526578
• Log P: 1.041624
• 摩尔折射率: 90.5201 cm^3
• 极化性: 34.348576 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.66
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3