2-methyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 855659
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-20-5-2-17(13-20)3-6-21(7-4-17)15-12-16(19-14-18-15)22-8-10-23-11-9-22/h12,14H,2-11,13H2,1H3
• InChIKey: UQFCWHFARUTUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-(6-morpholin-4-ylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0064914
• LogD (pH = 7.4): -0.6957687
• Log P: 1.6281127
• 摩尔折射率: 94.2166 cm^3
• 极化性: 34.784527 Å^3
• 极化表面积: 44.73 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: 1.81
• LOG S: -2.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2