(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 442124
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)Cl)CC1CCC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H27ClN2O2/c1-25-19-8-5-15(9-18(19)21)10-22-12-16-6-7-17(13-22)23(20(16)24)11-14-3-2-4-14/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: XLTDNWWQUJDEQY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-methoxybenzyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7735765
• LogD (pH = 7.4): 3.179298
• Log P: 3.3438318
• 摩尔折射率: 99.9564 cm^3
• 极化性: 39.218098 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5