(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 361581
• 分子式: C28H27FN4O3S
• 平均质量: 518.6023832
• 单一同位素质量: 518.17878996
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc2c(OCO2)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCO2)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27FN4O3S/c29-20-5-3-4-18(12-20)10-11-30-27(34)24-14-21(37-28-31-22-6-1-2-7-23(22)32-28)16-33(24)15-19-8-9-25-26(13-19)36-17-35-25/h1-9,12-13,21,24H,10-11,14-17H2,(H,30,34)(H,31,32)/t21-,24+/m1/s1
• InChIKey: GWVNSEWIDQMSDR-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3182163
• LogD (pH = 7.4): 4.709873
• Log P: 4.863524
• 摩尔折射率: 140.4741 cm^3
• 极化性: 55.74705 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 5.16
• LOG S: -5.82
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8