benzyl (1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 585589
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)OCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)OCc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-19(17-7-4-8-17)21-11-16-9-10-18(13-21)22(12-16)20(24)25-14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1
• InChIKey: YPODFIWOTYIWLH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: benzyl (1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: benzyl (1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6292918
• LogD (pH = 7.4): 2.629293
• Log P: 2.629293
• 摩尔折射率: 94.6384 cm^3
• 极化性: 37.034016 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4