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

• ChemBase编号: 568901
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(c(c(cc2)OC)C)C)C1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H32N4O2S/c1-15(2)26-24(30)22-12-19(32-25-27-20-8-6-7-9-21(20)28-25)14-29(22)13-18-10-11-23(31-5)17(4)16(18)3/h6-11,15,19,22H,12-14H2,1-5H3,(H,26,30)(H,27,28)/t19-,22-/m0/s1
• InChIKey: DPIKBTRMLAIVCJ-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4117608
• LogD (pH = 7.4): 4.15888
• Log P: 4.7270083
• 摩尔折射率: 130.8362 cm^3
• 极化性: 51.946934 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.01
• LOG S: -5.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5