(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 517994
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)CC(C)C)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1CC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O2S/c1-16(2)14-28-15-18(31-24-26-19-9-5-6-10-20(19)27-24)12-21(28)23(29)25-13-17-8-4-7-11-22(17)30-3/h4-11,16,18,21H,12-15H2,1-3H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: JSMQKRUBQRXKNV-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-isobutyl-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6319197
• LogD (pH = 7.4): 3.4114306
• Log P: 4.171086
• 摩尔折射率: 125.3306 cm^3
• 极化性: 50.258804 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -5.2
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6