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

• ChemBase编号: 340419
• 分子式: C26H26N4OS
• 平均质量: 442.57584
• 单一同位素质量: 442.18273247
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4OS/c1-27-25(31)24-15-21(32-26-28-22-9-5-6-10-23(22)29-26)17-30(24)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-14,21,24H,15-17H2,1H3,(H,27,31)(H,28,29)/t21-,24-/m0/s1
• InChIKey: NMOAVIJOZJLISW-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4931493
• LogD (pH = 7.4): 4.2211037
• Log P: 4.7316794
• 摩尔折射率: 130.2594 cm^3
• 极化性: 53.25652 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.24
• LOG S: -5.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6