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

• ChemBase编号: 665062
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)OCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-17-9-14-7-8-15(11-17)18(10-14)16(19)20-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: SCKDBAJUHJGTMS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: benzyl (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: benzyl (1S*,5R*)-3-methyl-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): -0.5878994
• LogD (pH = 7.4): 1.1799884
• Log P: 2.1780338
• 摩尔折射率: 78.367 cm^3
• 极化性: 30.707556 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3