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

• ChemBase编号: 403802
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)c2ccc(cc2)Cl)[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)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-27-21-10-3-16(4-11-21)12-24-13-17-2-9-20(15-24)25(14-17)22(26)18-5-7-19(23)8-6-18/h3-8,10-11,17,20H,2,9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: HLDUAGULZAORLU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chlorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chlorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chlorobenzoyl)-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): 1.3820733
• LogD (pH = 7.4): 3.1473496
• Log P: 3.8592906
• 摩尔折射率: 108.6819 cm^3
• 极化性: 41.935616 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: 3.31
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4