(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-methoxy-3-methylphenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 410874
• 分子式: C26H28N4O2S2
• 平均质量: 492.65612
• 单一同位素质量: 492.16536816
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NCc1cscc1
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H](C[C@H]1C(=O)NCc1cscc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H28N4O2S2/c1-17-11-18(7-8-24(17)32-2)14-30-15-20(34-26-28-21-5-3-4-6-22(21)29-26)12-23(30)25(31)27-13-19-9-10-33-16-19/h3-11,16,20,23H,12-15H2,1-2H3,(H,27,31)(H,28,29)/t20-,23-/m0/s1
• InChIKey: VOVYNKGVZNSWGM-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-methoxy-3-methylphenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-methoxy-3-methylphenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-methoxy-3-methylbenzyl)-N-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0987236
• LogD (pH = 7.4): 4.6731944
• Log P: 4.9451194
• 摩尔折射率: 138.346 cm^3
• 极化性: 54.726204 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: 5.3
• LOG S: -5.83
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7