(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 865180
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnnc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C16H24N6O2/c1-12(2)5-8-22-14-4-3-13(16(22)24)9-20(10-14)15(23)6-7-21-11-17-18-19-21/h5,11,13-14H,3-4,6-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KYFFKHBQQIMWSX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17296737
• LogD (pH = 7.4): -0.1729669
• Log P: -0.1729669
• 摩尔折射率: 102.5971 cm^3
• 极化性: 33.796005 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5