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

• ChemBase编号: 353131
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CSCc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CSCC(=O)N2C[C@@H]3CC[C@H](C2)N(C3=O)C)cc(c1)C
• InChI: InChI=1S/C19H26N2O2S/c1-13-6-14(2)8-15(7-13)11-24-12-18(22)21-9-16-4-5-17(10-21)20(3)19(16)23/h6-8,16-17H,4-5,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IRQFSHNOTSPPRA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(3,5-dimethylbenzyl)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): 2.435846
• LogD (pH = 7.4): 2.435846
• Log P: 2.435846
• 摩尔折射率: 99.0284 cm^3
• 极化性: 38.13646 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: 2.85
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4