(1R,5R)-6-[2-(5-acetylthiophen-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 771338
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)16-6-14(11-25-16)7-17(23)21-9-13-4-5-15(21)10-20(8-13)18(24)19(2)3/h6,11,13,15H,4-5,7-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: LSJPOQQBVKEIJT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(5-acetylthiophen-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(5-acetylthiophen-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-acetyl-3-thienyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4798386
• LogD (pH = 7.4): 0.47983915
• Log P: 0.47983918
• 摩尔折射率: 96.8867 cm^3
• 极化性: 36.98315 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3