(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 482133
• 分子式: C23H23F2N3OS2
• 平均质量: 459.5750264
• 单一同位素质量: 459.12506081
• SMILES: N1([C@H](C(=O)N(Cc2ncsc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H23F2N3OS2/c1-27(12-18-14-30-15-26-18)23(29)22-10-20(31-19-8-6-17(24)7-9-19)13-28(22)11-16-4-2-3-5-21(16)25/h2-9,14-15,20,22H,10-13H2,1H3/t20-,22+/m1/s1
• InChIKey: QPSZSFTXUAMISM-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7836716
• LogD (pH = 7.4): 3.9935071
• Log P: 4.087764
• 摩尔折射率: 121.3677 cm^3
• 极化性: 46.41819 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7