(1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase编号: 710933
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: [C@]123[C@@](CN(c4nc(ccn4)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1nccc(n1)C
• InChI: InChI=1S/C15H23N5/c1-12-4-5-16-13(17-12)20-10-14-6-18(2)7-15(14,11-20)9-19(3)8-14/h4-5H,6-11H2,1-3H3/t14-,15+
• InChIKey: AYOGJYIKZAFQAN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC传统名: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• 别名: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.057074
• LogD (pH = 7.4): -1.4644591
• Log P: 0.1912429
• 摩尔折射率: 80.9986 cm^3
• 极化性: 30.723429 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.49
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1