N2-benzyl-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 770237
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C17H23N7/c18-15-21-16(20-10-12-4-2-1-3-5-12)23-17(22-15)24-13-6-7-14(24)11-19-9-8-13/h1-5,13-14,19H,6-11H2,(H3,18,20,21,22,23)/t13-,14+/m1/s1
• InChIKey: LNSYFMBJZATDCA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.293807
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4522433
• LogD (pH = 7.4): -0.10010718
• Log P: 2.4178221
• 摩尔折射率: 98.7972 cm^3
• 极化性: 35.45429 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -2.51
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4