(1R,2R,6S,7S)-N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 537402
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C18H22N6O3/c1-10-20-21-22-24(10)12-5-11(6-13(7-12)26-2)19-18(25)23-8-14-15(9-23)17-4-3-16(14)27-17/h5-7,14-17H,3-4,8-9H2,1-2H3,(H,19,25)/t14-,15+,16+,17-
• InChIKey: VTKJWWROZAPWFB-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.806156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36011478
• LogD (pH = 7.4): 0.36011347
• Log P: 0.3601151
• 摩尔折射率: 100.7452 cm^3
• 极化性: 37.4113 Å^3
• 极化表面积: 94.4 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: 0.45
• LOG S: -2.29
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 3