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

• ChemBase编号: 854759
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H19N5O2/c1-21-19-16(18-20-21)10-2-4-11(5-3-10)17(23)22-8-12-13(9-22)15-7-6-14(12)24-15/h2-5,12-15H,6-9H2,1H3/t12-,13+,14+,15-
• InChIKey: FDFQGEZGKBFIQE-PYHGIMPFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4391956
• LogD (pH = 7.4): 1.4391958
• Log P: 1.4391958
• 摩尔折射率: 111.0233 cm^3
• 极化性: 33.51975 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.87
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2