(1S,5R)-6-[4-(2-methoxyphenyl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 562875
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C22H26N2O2/c1-23-13-16-7-12-19(15-23)24(14-16)22(25)18-10-8-17(9-11-18)20-5-3-4-6-21(20)26-2/h3-6,8-11,16,19H,7,12-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: RTKUVECWUUDXPP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(2-methoxyphenyl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(2-methoxyphenyl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2'-methoxy-4-biphenylyl)carbonyl]-3-methyl-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): 0.4350287
• LogD (pH = 7.4): 2.2050018
• Log P: 3.177998
• 摩尔折射率: 104.4007 cm^3
• 极化性: 41.465187 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: 2.46
• LOG S: -3.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3