(1S,5R)-3-{2-[(4-chlorophenyl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 523260
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3ccc(Cl)cc3)C[C@@H]1CC2)C
• Canonical SMILES: Clc1ccc(cc1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H19ClN2O2S/c1-18-13-5-2-11(16(18)21)8-19(9-13)15(20)10-22-14-6-3-12(17)4-7-14/h3-4,6-7,11,13H,2,5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: VVEFDOWPWYCIGM-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(4-chlorophenyl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(4-chlorophenyl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(4-chlorophenyl)thio]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824644
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7702363
• LogD (pH = 7.4): 1.7702363
• Log P: 1.7702363
• 摩尔折射率: 89.0142 cm^3
• 极化性: 34.63972 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3