(1R,5S)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 606538
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1cc(n2nnnc2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2C[C@H]3CNC[C@@H]2CC3)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H21N7O2/c1-25-15-5-12(4-14(6-15)23-10-18-20-21-23)19-16(24)22-9-11-2-3-13(22)8-17-7-11/h4-6,10-11,13,17H,2-3,7-9H2,1H3,(H,19,24)/t11-,13+/m1/s1
• InChIKey: BBGAJSUCIVOSFS-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.782285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9666712
• LogD (pH = 7.4): -2.1017838
• Log P: 0.23867364
• 摩尔折射率: 95.366 cm^3
• 极化性: 35.34476 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.13
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3