N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 772457
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3ccccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3S/c1-20(2)17(23)12-22-15-9-8-14(19(22)25)10-21(11-15)18(24)13-26-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HFKSLMZFEZCEEG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(phenylthio)acetyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 18.746979
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28458443
• LogD (pH = 7.4): 0.28458446
• Log P: 0.28458446
• 摩尔折射率: 101.9096 cm^3
• 极化性: 39.501904 Å^3
• 极化表面积: 60.93 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: 0.98
• LOG S: -2.77
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5