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

• ChemBase编号: 333030
• 分子式: C27H26FN3OS2
• 平均质量: 491.6432432
• 单一同位素质量: 491.15013269
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C27H26FN3OS2/c1-17-3-5-19(6-4-17)15-31-16-23(34-22-10-7-20(28)8-11-22)14-25(31)27(32)30-21-9-12-26-24(13-21)29-18(2)33-26/h3-13,23,25H,14-16H2,1-2H3,(H,30,32)/t23-,25+/m1/s1
• InChIKey: TUVORQYUWQHJLA-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.117083
• LogD (pH = 7.4): 5.7297153
• Log P: 6.050928
• 摩尔折射率: 139.0668 cm^3
• 极化性: 54.066742 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.13
• LOG S: -7.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6