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

• ChemBase编号: 817549
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O2S/c1-16-6-5-7-17(12-16)14-27-15-18(13-21(27)22(28)24-10-11-29-2)30-23-25-19-8-3-4-9-20(19)26-23/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,24,28)(H,25,26)/t18-,21+/m1/s1
• InChIKey: GMALAYIHDQJLFR-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxyethyl)-1-(3-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3954052
• LogD (pH = 7.4): 3.0993636
• Log P: 3.5509
• 摩尔折射率: 121.2079 cm^3
• 极化性: 48.35252 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: 4.15
• LOG S: -4.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7