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

• ChemBase编号: 479371
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C17H21N7O2/c25-16(6-8-23-12-19-20-21-23)24-10-13-4-5-14(24)11-22(9-13)17(26)15-3-1-2-7-18-15/h1-3,7,12-14H,4-6,8-11H2/t13-,14+/m0/s1
• InChIKey: JQFISWHUMBKGEK-UONOGXRCSA-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]-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): -0.62544614
• LogD (pH = 7.4): -0.6254305
• Log P: -0.62543035
• 摩尔折射率: 106.2185 cm^3
• 极化性: 35.18335 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4