3-(5-ethylpyrimidin-2-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 522089
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(N2CCC3(N(CCCN(C3)C)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C17H29N5/c1-4-15-12-18-16(19-13-15)22-10-6-17(7-11-22)14-20(2)8-5-9-21(17)3/h12-13H,4-11,14H2,1-3H3
• InChIKey: XDCPMESUINAMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethylpyrimidin-2-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-(5-ethylpyrimidin-2-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(5-ethylpyrimidin-2-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2988539
• LogD (pH = 7.4): -0.8975525
• Log P: 1.6522095
• 摩尔折射率: 92.9953 cm^3
• 极化性: 35.140556 Å^3
• 极化表面积: 35.5 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: 2.88
• LOG S: -2.87
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2