7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 664083
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc(cc1N1CC2(CNCC2)CCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H29N5O/c1-2-15-12-16(21-17(20-15)22-8-10-24-11-9-22)23-7-3-4-18(14-23)5-6-19-13-18/h12,19H,2-11,13-14H2,1H3
• InChIKey: KTUOYYILPFHLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5601506
• LogD (pH = 7.4): -1.0712944
• Log P: 2.3172066
• 摩尔折射率: 97.6188 cm^3
• 极化性: 36.550644 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.6
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3