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

• ChemBase编号: 534689
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(ccc(c2)C)C)C1)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1cccnc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H29N5OS/c1-18-9-10-19(2)21(12-18)16-32-17-22(34-27-30-23-7-3-4-8-24(23)31-27)13-25(32)26(33)29-15-20-6-5-11-28-14-20/h3-12,14,22,25H,13,15-17H2,1-2H3,(H,29,33)(H,30,31)/t22-,25+/m1/s1
• InChIKey: ARYJGSMRVDNYOY-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.194526
• LogD (pH = 7.4): 3.9975533
• Log P: 4.6180973
• 摩尔折射率: 137.6613 cm^3
• 极化性: 54.456413 Å^3
• 极化表面积: 73.91 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: 4.69
• LOG S: -5.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7