(1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 692947
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(CC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O/c1-2-17-6-3-4-7-19(17)14-22-12-16-10-11-20(22)15-23(13-16)21(24)18-8-5-9-18/h3-4,6-7,16,18,20H,2,5,8-15H2,1H3/t16-,20-/m1/s1
• InChIKey: USQYTWPBUUYLDX-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(2-ethylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6950728
• LogD (pH = 7.4): 2.3912933
• Log P: 3.7410977
• 摩尔折射率: 98.3858 cm^3
• 极化性: 38.436707 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4