N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide

• ChemBase编号: 720556
• 分子式: C28H38N4O5S
• 平均质量: 542.69012
• 单一同位素质量: 542.25629134
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H38N4O5S/c1-31(2)38(34,35)24-16-22(28(33)30-19-21-6-5-11-32-10-4-3-7-25(21)32)15-23(17-24)29-18-20-8-9-26-27(14-20)37-13-12-36-26/h8-9,14-17,21,25,29H,3-7,10-13,18-19H2,1-2H3,(H,30,33)/t21-,25+/m0/s1
• InChIKey: MQNQNVQYHFEKTI-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.12648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1108608
• LogD (pH = 7.4): 0.24011952
• Log P: 2.2504256
• 摩尔折射率: 149.7307 cm^3
• 极化性: 57.50258 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.48
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7