(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 499272
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(ccc(c2)C)C)C1)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H28N4OS/c1-15-7-8-16(2)17(11-15)13-28-14-19(12-22(28)23(29)25-18-9-10-18)30-24-26-20-5-3-4-6-21(20)27-24/h3-8,11,18-19,22H,9-10,12-14H2,1-2H3,(H,25,29)(H,26,27)/t19-,22-/m0/s1
• InChIKey: OQXSTLOOCBVVHK-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(2,5-dimethylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.437052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0229518
• LogD (pH = 7.4): 3.803726
• Log P: 4.5768614
• 摩尔折射率: 122.4168 cm^3
• 极化性: 48.712162 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6