(1R,5R)-6-(cyclobutylmethyl)-3-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 335816
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O/c1-2-18-8-3-4-9-20(18)21(24)23-14-17-10-11-19(15-23)22(13-17)12-16-6-5-7-16/h3-4,8-9,16-17,19H,2,5-7,10-15H2,1H3/t17-,19-/m1/s1
• InChIKey: FNNLTGSFDWSIME-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-ethylbenzoyl)-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): 0.5506259
• LogD (pH = 7.4): 1.9871941
• Log P: 3.87158
• 摩尔折射率: 98.9865 cm^3
• 极化性: 38.217247 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: 3.6
• LOG S: -4.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4