(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 612322
• 分子式: C26H30N4OS2
• 平均质量: 478.6726
• 单一同位素质量: 478.1861036
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)CC(C)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H30N4OS2/c1-17(2)14-30-16-20(33-26-27-21-9-5-6-10-22(21)28-26)13-23(30)25(31)29(3)15-19-12-18-8-4-7-11-24(18)32-19/h4-12,17,20,23H,13-16H2,1-3H3,(H,27,28)/t20-,23-/m0/s1
• InChIKey: HXFJWQSVXUSWGN-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-isobutyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0804994
• LogD (pH = 7.4): 4.8549294
• Log P: 5.5608974
• 摩尔折射率: 136.8883 cm^3
• 极化性: 55.77895 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.32
• LOG S: -6.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6