(2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 336518
• 分子式: C24H27F3N6O3
• 平均质量: 504.5047896
• 单一同位素质量: 504.20967341
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1
• InChI: InChI=1S/C24H27F3N6O3/c1-15-21(35-2)8-7-17(22(15)36-3)12-32-13-19(33-14-29-30-31-33)10-20(32)23(34)28-11-16-5-4-6-18(9-16)24(25,26)27/h4-9,14,19-20H,10-13H2,1-3H3,(H,28,34)/t19-,20+/m1/s1
• InChIKey: PNQUQZCVJVEEPH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,4-dimethoxy-3-methylbenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.470777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9301091
• LogD (pH = 7.4): 2.9019213
• Log P: 2.9511046
• 摩尔折射率: 139.8356 cm^3
• 极化性: 47.406227 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.03
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6