methyl (2S)-1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 794161
• 分子式: C21H31N5O5S
• 平均质量: 465.56634
• 单一同位素质量: 465.20459012
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2[C@H](C(=O)OC)CCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C21H31N5O5S/c1-13(2)10-18-22-16-12-14(23-32(29,30)24(3)4)11-15(19(16)25(18)5)20(27)26-9-7-8-17(26)21(28)31-6/h11-13,17,23H,7-10H2,1-6H3/t17-/m0/s1
• InChIKey: PJXHKNHHCQEMNO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-[(5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazol-7-yl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.443018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51810926
• LogD (pH = 7.4): 0.9290438
• Log P: 0.9424289
• 摩尔折射率: 120.3455 cm^3
• 极化性: 48.1702 Å^3
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.45
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4