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

• ChemBase编号: 546866
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(cc(cc2)C)C)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O2S/c1-16-8-9-18(17(2)12-16)14-28-15-19(13-22(28)23(29)25-10-11-30-3)31-24-26-20-6-4-5-7-21(20)27-24/h4-9,12,19,22H,10-11,13-15H2,1-3H3,(H,25,29)(H,26,27)/t19-,22-/m0/s1
• InChIKey: GKEDOGLMLILMPF-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-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(2,4-dimethylbenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7708938
• LogD (pH = 7.4): 3.5129242
• Log P: 4.0643215
• 摩尔折射率: 126.2491 cm^3
• 极化性: 50.118443 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -5.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7