(1S,5R)-3-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 834927
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2S/c1-19-14-7-6-12(17(19)22)8-20(9-14)16(21)11-23-10-13-4-2-3-5-15(13)18/h2-5,12,14H,6-11H2,1H3/t12-,14+/m0/s1
• InChIKey: VXGBADWJGMJTEY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(2-chlorobenzyl)thio]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.013048
• LogD (pH = 7.4): 2.013048
• Log P: 2.013048
• 摩尔折射率: 93.7508 cm^3
• 极化性: 36.496994 Å^3
• 极化表面积: 40.62 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: 2.53
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4