(1S,5R)-3-[2-(benzyloxy)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 755402
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCc1ccccc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-21-19-9-10-20(23(21)13-17-7-4-8-17)15-22(14-19)11-12-25-16-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t19-,20+/m0/s1
• InChIKey: XUEKBNTYLRWTCK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(benzyloxy)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37423214
• LogD (pH = 7.4): 2.1394033
• Log P: 2.8504827
• 摩尔折射率: 99.7319 cm^3
• 极化性: 39.190918 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7