(2S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 724684
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N5O2S/c1-3-19-18(25)15-8-12(20-17(24)11-26-2)9-23(15)10-16-21-13-6-4-5-7-14(13)22-16/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t12-,15-/m0/s1
• InChIKey: PPECUNGROLOBDK-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(1H-benzimidazol-2-ylmethyl)-N-ethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.47974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.08445322
• LogD (pH = 7.4): 0.31722876
• Log P: 0.32118753
• 摩尔折射率: 102.576 cm^3
• 极化性: 41.17581 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7