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

• ChemBase编号: 611594
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: n1c(N2CC3(COCC3)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H23FN4O2/c17-13-10-18-15(19-14(13)20-5-8-22-9-6-20)21-4-1-2-16(11-21)3-7-23-12-16/h10H,1-9,11-12H2
• InChIKey: VVJXVKOWUOROQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-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): 1.8325537
• LogD (pH = 7.4): 1.943794
• Log P: 1.9454305
• 摩尔折射率: 86.9359 cm^3
• 极化性: 31.862862 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.53
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2