(1S,5R)-6-cyclobutanecarbonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 433215
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C2CCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-9-6-15(7-10-19)11-21-12-16-5-8-18(14-21)22(13-16)20(23)17-3-2-4-17/h6-7,9-10,16-18H,2-5,8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: GIBSONKAPAPSCN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclobutanecarbonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclobutanecarbonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylcarbonyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.070071675
• LogD (pH = 7.4): 1.8418273
• Log P: 2.6254363
• 摩尔折射率: 95.2068 cm^3
• 极化性: 37.332348 Å^3
• 极化表面积: 32.78 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: 2.75
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4