(1R,5R)-6-benzyl-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786928
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O/c1-17-24-25-26-29(17)21-9-5-8-20(12-21)23(30)28-15-19-10-11-22(16-28)27(14-19)13-18-6-3-2-4-7-18/h2-9,12,19,22H,10-11,13-16H2,1H3/t19-,22-/m1/s1
• InChIKey: LURYKWTVXAZBGM-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2413881
• LogD (pH = 7.4): 1.5205096
• Log P: 2.5734062
• 摩尔折射率: 118.7895 cm^3
• 极化性: 44.646324 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.81
• LOG S: -3.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4