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

• ChemBase编号: 566941
• 分子式: C25H24FN5O2S
• 平均质量: 477.5537632
• 单一同位素质量: 477.16347425
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccnc2c1cccc2)C(=O)NCc1nonc1C
• InChI: InChI=1S/C25H24FN5O2S/c1-16-23(30-33-29-16)13-28-25(32)24-12-20(34-19-8-6-18(26)7-9-19)15-31(24)14-17-10-11-27-22-5-3-2-4-21(17)22/h2-11,20,24H,12-15H2,1H3,(H,28,32)/t20-,24+/m1/s1
• InChIKey: MDYGBXKXWDHAIK-YKSBVNFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.551284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9755337
• LogD (pH = 7.4): 2.6022906
• Log P: 2.9404628
• 摩尔折射率: 129.9296 cm^3
• 极化性: 50.594517 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.83
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7