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

• ChemBase编号: 476697
• 分子式: C27H27FN4O2S
• 平均质量: 490.5922832
• 单一同位素质量: 490.18387534
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H27FN4O2S/c1-34-25-12-5-2-8-19(25)15-29-26(33)24-14-21(17-32(24)16-18-7-6-9-20(28)13-18)35-27-30-22-10-3-4-11-23(22)31-27/h2-13,21,24H,14-17H2,1H3,(H,29,33)(H,30,31)/t21-,24-/m0/s1
• InChIKey: POIQMOAKOSUSDS-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.344016
• LogD (pH = 7.4): 4.66754
• Log P: 4.7939577
• 摩尔折射率: 136.4154 cm^3
• 极化性: 53.95897 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.3
• LOG S: -5.88
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7