(1S,5R)-6-benzyl-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 761377
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-20-17-11-12-19(26(20)13-16-7-3-1-4-8-16)15-25(14-17)21-22-23-24-27(21)18-9-5-2-6-10-18/h1-10,17,19H,11-15H2/t17-,19+/m0/s1
• InChIKey: YBWXCUKUHGXGIM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(1-phenyl-1H-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2851067
• LogD (pH = 7.4): 3.285107
• Log P: 3.285107
• 摩尔折射率: 109.0521 cm^3
• 极化性: 40.864716 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4