(1S,5R)-3-(oxan-4-yl)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 831097
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H26N6O2/c27-20(16-2-5-18(6-3-16)26-14-21-22-23-26)25-12-15-1-4-19(25)13-24(11-15)17-7-9-28-10-8-17/h2-3,5-6,14-15,17,19H,1,4,7-13H2/t15-,19+/m0/s1
• InChIKey: JTGGJZHMTYULTO-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-[4-(1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6600142
• LogD (pH = 7.4): -1.2760409
• Log P: 0.6870544
• 摩尔折射率: 108.2117 cm^3
• 极化性: 40.634956 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3