methyl (2S)-1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 375341
• 分子式: C23H23FN4O4
• 平均质量: 438.4515232
• 单一同位素质量: 438.17033346
• SMILES: n1(c2c(nc1)cc(C(=O)N1[C@H](C(=O)OC)CCC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O4/c1-14(29)26-19-11-16(22(30)28-9-3-4-20(28)23(31)32-2)10-18-21(19)27(13-25-18)12-15-5-7-17(24)8-6-15/h5-8,10-11,13,20H,3-4,9,12H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: TYEINACXSJWAIS-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.445527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0491002
• LogD (pH = 7.4): 2.1265745
• Log P: 2.1276891
• 摩尔折射率: 116.569 cm^3
• 极化性: 44.49948 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.0
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5