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

• ChemBase编号: 857736
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3nnnc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCCn1cnnn1
• InChI: InChI=1S/C19H24N6O2/c26-18(7-4-10-24-14-20-21-22-24)23-12-16-8-9-17(13-23)25(19(16)27)11-15-5-2-1-3-6-15/h1-3,5-6,14,16-17H,4,7-13H2/t16-,17+/m0/s1
• InChIKey: FKRYGSNFNJCOSK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[4-(1H-tetrazol-1-yl)butanoyl]-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): 0.47892085
• LogD (pH = 7.4): 0.47892132
• Log P: 0.47892135
• 摩尔折射率: 112.8465 cm^3
• 极化性: 38.07894 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6