(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 540843
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O2/c1-33-10-9-29-24(32)23-14-21(30-15-17-5-4-8-20(11-17)25(26,27)28)16-31(23)22-12-18-6-2-3-7-19(18)13-22/h2-8,11,21-23,30H,9-10,12-16H2,1H3,(H,29,32)/t21-,23+/m1/s1
• InChIKey: XJTLQXAODKTZIS-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22620605
• LogD (pH = 7.4): 1.8391224
• Log P: 3.5487769
• 摩尔折射率: 121.8051 cm^3
• 极化性: 46.326847 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.71
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7