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

• ChemBase编号: 512088
• 分子式: C28H31N5O2S
• 平均质量: 501.64304
• 单一同位素质量: 501.21984626
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2cc(c(cc2C)OC)C)C1)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H](C[C@H]1C(=O)NCc1cccnc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N5O2S/c1-18-12-26(35-3)19(2)11-21(18)16-33-17-22(36-28-31-23-8-4-5-9-24(23)32-28)13-25(33)27(34)30-15-20-7-6-10-29-14-20/h4-12,14,22,25H,13,15-17H2,1-3H3,(H,30,34)(H,31,32)/t22-,25+/m1/s1
• InChIKey: SOOREOWCZVFCCL-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3056967
• LogD (pH = 7.4): 4.0386915
• Log P: 4.4604263
• 摩尔折射率: 144.1245 cm^3
• 极化性: 56.955654 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -6.05
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7