(1R,6S)-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 538340
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(nnnc1)c1c(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)n1cnnn1
• InChI: InChI=1S/C17H23N7O2/c1-22-12-3-4-13(22)10-23(8-7-12)17(25)19-15-9-14(26-2)5-6-16(15)24-11-18-20-21-24/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H,19,25)/t12-,13+/m0/s1
• InChIKey: DNHKDZULXUHHCD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.00103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4874098
• LogD (pH = 7.4): -0.83430225
• Log P: 0.6369268
• 摩尔折射率: 100.5861 cm^3
• 极化性: 37.17924 Å^3
• 极化表面积: 88.41 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: 1
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3