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

• ChemBase编号: 734443
• 分子式: C25H29FN4O5S
• 平均质量: 516.5849632
• 单一同位素质量: 516.18426927
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1C[C@@H](C[C@H]1C(=O)NCc1nonc1C)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O5S/c1-15-20(29-35-28-15)12-27-25(31)21-11-19(36-18-8-6-17(26)7-9-18)14-30(21)13-16-5-10-22(32-2)24(34-4)23(16)33-3/h5-10,19,21H,11-14H2,1-4H3,(H,27,31)/t19-,21+/m1/s1
• InChIKey: BWBRWGPGYJSZGX-CTNGQTDRSA-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-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2,3,4-trimethoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.257125
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4459456
• LogD (pH = 7.4): 2.2765296
• Log P: 2.3097944
• 摩尔折射率: 135.3979 cm^3
• 极化性: 51.630276 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 7