(1S,5R)-3-cyclobutanecarbonyl-6-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 863298
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1n1cncn1)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c27-20(16-4-3-5-16)24-10-15-8-9-17(12-24)25(11-15)21(28)18-6-1-2-7-19(18)26-14-22-13-23-26/h1-2,6-7,13-17H,3-5,8-12H2/t15-,17+/m0/s1
• InChIKey: ODHPPVHQUSRVTA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-(1,2,4-triazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5389042
• LogD (pH = 7.4): 1.5390009
• Log P: 1.5390021
• 摩尔折射率: 106.6085 cm^3
• 极化性: 40.488552 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3