(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[2-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 488021
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)Nc2c(SC)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-21(2)18(24)13-22-10-14-8-9-15(12-22)23(11-14)19(25)20-16-6-4-5-7-17(16)26-3/h4-7,14-15H,8-13H2,1-3H3,(H,20,25)/t14-,15+/m0/s1
• InChIKey: DBFAJATUFUNPPS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[2-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[2-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-[2-(methylthio)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.433686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26251563
• LogD (pH = 7.4): 1.2557379
• Log P: 1.4885784
• 摩尔折射率: 107.7217 cm^3
• 极化性: 40.927628 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.99
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4