1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 325410
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C16H19N7O2/c24-15(10-22-11-18-19-20-22)23-8-12-4-5-13(23)9-21(7-12)16(25)14-3-1-2-6-17-14/h1-3,6,11-13H,4-5,7-10H2/t12-,13+/m0/s1
• InChIKey: DWEZCNVJOHOODU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(pyridin-2-ylcarbonyl)-6-(1H-tetrazol-1-ylacetyl)-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): -0.8624587
• LogD (pH = 7.4): -0.86244327
• Log P: -0.8624431
• 摩尔折射率: 101.5191 cm^3
• 极化性: 33.355198 Å^3
• 极化表面积: 97.11 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: -1.01
• LOG S: -2.14
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3