3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 491641
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1nc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C18H31N5/c1-4-17-19-9-6-16(20-17)14-23-12-7-18(8-13-23)15-21(2)10-5-11-22(18)3/h6,9H,4-5,7-8,10-15H2,1-3H3
• InChIKey: GOGOKQXKXQMYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-[(2-ethylpyrimidin-4-yl)methyl]-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): -4.8959775
• LogD (pH = 7.4): -1.725803
• Log P: 1.034501
• 摩尔折射率: 96.2503 cm^3
• 极化性: 37.376022 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3