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

• ChemBase编号: 782239
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-25-10-9-22-15-8-7-13(16(22)24)11-21(12-15)17-18-19-20-23(17)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+/m0/s1
• InChIKey: ODKVGDFHPBBPRC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-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-(2-methoxyethyl)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5136579
• LogD (pH = 7.4): 1.5136583
• Log P: 1.5136583
• 摩尔折射率: 95.483 cm^3
• 极化性: 35.673626 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.28
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5