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

• ChemBase编号: 433481
• 分子式: C28H29FN4OS
• 平均质量: 488.6194632
• 单一同位素质量: 488.20461079
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H29FN4OS/c1-19-6-4-8-21(14-19)17-33-18-23(35-28-31-24-10-2-3-11-25(24)32-28)16-26(33)27(34)30-13-12-20-7-5-9-22(29)15-20/h2-11,14-15,23,26H,12-13,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,26-/m0/s1
• InChIKey: JFISIOWSIZDEOL-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4973748
• LogD (pH = 7.4): 5.230265
• Log P: 5.7537117
• 摩尔折射率: 139.7484 cm^3
• 极化性: 55.06174 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.09
• LOG S: -6.72
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8