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

• ChemBase编号: 566706
• 分子式: C27H26FN3O2S2
• 平均质量: 507.6426432
• 单一同位素质量: 507.14504731
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H26FN3O2S2/c1-17-29-24-13-19(7-12-26(24)34-17)30-27(32)25-14-22(35-21-10-8-20(33-2)9-11-21)16-31(25)15-18-5-3-4-6-23(18)28/h3-13,22,25H,14-16H2,1-2H3,(H,30,32)/t22-,25+/m1/s1
• InChIKey: DFCOXKOVUDAIAL-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1265273
• LogD (pH = 7.4): 5.295732
• Log P: 5.3798356
• 摩尔折射率: 140.4888 cm^3
• 极化性: 54.81623 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: 6.55
• LOG S: -6.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6