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

• ChemBase编号: 349250
• 分子式: C22H23F3N6O2
• 平均质量: 460.4522296
• 单一同位素质量: 460.18345867
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1
• InChI: InChI=1S/C22H23F3N6O2/c1-33-19-7-3-5-16(9-19)12-30-13-18(31-14-27-28-29-31)10-20(30)21(32)26-11-15-4-2-6-17(8-15)22(23,24)25/h2-9,14,18,20H,10-13H2,1H3,(H,26,32)/t18-,20+/m1/s1
• InChIKey: RQDMUVVIKXAKQC-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3072466
• LogD (pH = 7.4): 2.504328
• Log P: 2.5953546
• 摩尔折射率: 128.3312 cm^3
• 极化性: 43.099117 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.33
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6