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

• ChemBase编号: 680456
• 分子式: C24H25F3N6O2
• 平均质量: 486.4895096
• 单一同位素质量: 486.19910873
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1c(OC)cccc1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1
• InChI: InChI=1S/C24H25F3N6O2/c1-35-22-10-3-2-7-18(22)8-5-11-32-15-20(33-16-29-30-31-33)13-21(32)23(34)28-14-17-6-4-9-19(12-17)24(25,26)27/h2-10,12,16,20-21H,11,13-15H2,1H3,(H,28,34)/b8-5+/t20-,21+/m1/s1
• InChIKey: MVYJVRLWVMNGBZ-OCXKFJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0783868
• LogD (pH = 7.4): 3.1420703
• Log P: 3.2052703
• 摩尔折射率: 138.6498 cm^3
• 极化性: 46.56806 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7