(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 545132
• 分子式: C31H30N4OS2
• 平均质量: 538.7261
• 单一同位素质量: 538.1861036
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C31H30N4OS2/c1-34(18-24-16-22-10-4-7-13-29(22)37-24)30(36)28-17-25(38-31-32-26-11-5-6-12-27(26)33-31)19-35(28)23-14-20-8-2-3-9-21(20)15-23/h2-13,16,23,25,28H,14-15,17-19H2,1H3,(H,32,33)/t25-,28+/m1/s1
• InChIKey: TYNHJOGCEKKWMU-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.43691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9051995
• LogD (pH = 7.4): 5.684037
• Log P: 6.429384
• 摩尔折射率: 155.4915 cm^3
• 极化性: 62.662292 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.67
• LOG S: -7.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6