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

• ChemBase编号: 577850
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C18H22N6O2/c1-13-19-20-21-24(13)12-17(25)23-10-14-7-8-16(23)11-22(9-14)18(26)15-5-3-2-4-6-15/h2-6,14,16H,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: STFHKFWKIKTDHZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-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): 0.09244304
• LogD (pH = 7.4): 0.09244376
• Log P: 0.092443764
• 摩尔折射率: 108.4887 cm^3
• 极化性: 35.959698 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3