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

• ChemBase编号: 558370
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: [C@]123[C@@](CN(C1)c1ncncc1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1ccncn1
• InChI: InChI=1S/C14H21N5/c1-17-5-13-7-18(2)8-14(13,6-17)10-19(9-13)12-3-4-15-11-16-12/h3-4,11H,5-10H2,1-2H3/t13-,14+
• InChIKey: CKZJUWAUQKEAOJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3,7-dimethyl-10-(pyrimidin-4-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC传统名: (1s,5s)-3,7-dimethyl-10-(pyrimidin-4-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• 别名: (1s*,5s*)-3,7-dimethyl-10-pyrimidin-4-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): -4.520754
• LogD (pH = 7.4): -1.7801836
• Log P: -0.024455756
• 摩尔折射率: 76.7746 cm^3
• 极化性: 28.95526 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: -0.2
• LOG S: 0.26
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1