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

• ChemBase编号: 697136
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(cc(cc2)C)C)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H30N4OS/c1-15(2)25-23(29)22-12-19(30-24-26-20-7-5-6-8-21(20)27-24)14-28(22)13-18-10-9-16(3)11-17(18)4/h5-11,15,19,22H,12-14H2,1-4H3,(H,25,29)(H,26,27)/t19-,22-/m0/s1
• InChIKey: OYTMXLVAWBLTFE-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3952909
• LogD (pH = 7.4): 4.1705127
• Log P: 4.88468
• 摩尔折射率: 124.373 cm^3
• 极化性: 49.449432 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: 5.14
• LOG S: -5.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5