methyl (2S)-1-(5-benzenesulfonamido-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 690318
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c2n(c(nc2cc(NS(=O)(=O)c2ccccc2)c1)C)CC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O5S/c1-4-26-15(2)24-19-14-16(25-33(30,31)17-9-6-5-7-10-17)13-18(21(19)26)22(28)27-12-8-11-20(27)23(29)32-3/h5-7,9-10,13-14,20,25H,4,8,11-12H2,1-3H3/t20-/m0/s1
• InChIKey: YJHQSOALIJCKEC-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5759106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4429433
• LogD (pH = 7.4): 1.7764794
• Log P: 1.8574953
• 摩尔折射率: 122.8985 cm^3
• 极化性: 48.81537 Å^3
• 极化表面积: 110.6 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: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.71
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4