2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 567757
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C17H23N7O/c18-17-19-20-21-24(17)12-16(25)23-10-14-6-7-15(23)11-22(9-14)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,18,19,21)/t14-,15+/m0/s1
• InChIKey: PBSCSWTWFMWVBG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5596
• LogD (pH = 7.4): -0.8552512
• Log P: 0.46810743
• 摩尔折射率: 107.8926 cm^3
• 极化性: 35.830185 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.14
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4