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

• ChemBase编号: 724731
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnnc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C18H22N6O2/c25-17(8-9-23-13-19-20-21-23)22-11-15-6-7-16(12-22)24(18(15)26)10-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2/t15-,16+/m0/s1
• InChIKey: AEQLLWVHZGYNSC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-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-benzyl-3-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-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): 0.19025981
• LogD (pH = 7.4): 0.19026013
• Log P: 0.19026013
• 摩尔折射率: 108.0915 cm^3
• 极化性: 36.245045 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: 0.64
• LOG S: -2.33
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5