(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 755722
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C24H26N4OS/c29-23(25-17-9-10-17)22-13-19(30-24-26-20-7-3-4-8-21(20)27-24)14-28(22)18-11-15-5-1-2-6-16(15)12-18/h1-8,17-19,22H,9-14H2,(H,25,29)(H,26,27)/t19-,22+/m1/s1
• InChIKey: FOLMCVDBOBSELU-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.438245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2069328
• LogD (pH = 7.4): 2.9879742
• Log P: 3.9383354
• 摩尔折射率: 120.0692 cm^3
• 极化性: 47.977066 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5