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

• ChemBase编号: 710816
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C16H18N6O3/c1-20-12-3-2-10(15(20)24)7-21(8-12)16(25)13-5-4-11(6-14(13)23)22-9-17-18-19-22/h4-6,9-10,12,23H,2-3,7-8H2,1H3/t10-,12+/m1/s1
• InChIKey: ZSGVOZXLTWUPJF-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.998735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41140175
• LogD (pH = 7.4): 0.3159976
• Log P: 0.412767
• 摩尔折射率: 91.3903 cm^3
• 极化性: 33.66779 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.6
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2