8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 681522
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(ncc(C(=O)N2CCC3(OCCC3)CCC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C18H26N4O3/c23-16(21-6-1-3-18(5-7-21)4-2-10-25-18)15-13-19-17(20-14-15)22-8-11-24-12-9-22/h13-14H,1-12H2
• InChIKey: MKZNJFOETNNWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7241224
• LogD (pH = 7.4): 0.72417164
• Log P: 0.72417223
• 摩尔折射率: 95.5939 cm^3
• 极化性: 35.70166 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.18
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2