(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 427838
• 分子式: C27H25F2N3O2S2
• 平均质量: 525.6331064
• 单一同位素质量: 525.1356255
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1F)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H25F2N3O2S2/c1-16-30-24-12-17(6-11-26(24)35-16)31-27(33)25-13-20(36-19-9-7-18(34-2)8-10-19)14-32(25)15-21-22(28)4-3-5-23(21)29/h3-12,20,25H,13-15H2,1-2H3,(H,31,33)/t20-,25+/m1/s1
• InChIKey: DXLQXNLKTVAFQQ-NLFFAJNJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,6-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8921876
• LogD (pH = 7.4): 5.5050387
• Log P: 5.5225377
• 摩尔折射率: 140.7052 cm^3
• 极化性: 54.485302 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.69
• LOG S: -6.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6