N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(thiophen-3-ylmethyl)amino]benzamide

• ChemBase编号: 524912
• 分子式: C24H34N4O3S2
• 平均质量: 490.68176
• 单一同位素质量: 490.20723297
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc(c1)NCc1cscc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccsc2)cc(c1)S(=O)(=O)N(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H34N4O3S2/c1-27(2)33(30,31)22-13-20(12-21(14-22)25-15-18-8-11-32-17-18)24(29)26-16-19-6-5-10-28-9-4-3-7-23(19)28/h8,11-14,17,19,23,25H,3-7,9-10,15-16H2,1-2H3,(H,26,29)/t19-,23+/m0/s1
• InChIKey: MEIZCTOAWNSVKR-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(thiophen-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(thiophen-3-ylmethyl)amino]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5-[(3-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.126451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84354633
• LogD (pH = 7.4): 0.50742984
• Log P: 2.517735
• 摩尔折射率: 135.8791 cm^3
• 极化性: 51.843952 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.32
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7