(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 520575
• 分子式: C26H32F3N3O3
• 平均质量: 491.5457896
• 单一同位素质量: 491.23957656
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H32F3N3O3/c1-17(2)14-32-15-21(31-13-19-4-3-5-20(10-19)26(27,28)29)12-22(32)25(33)30-9-8-18-6-7-23-24(11-18)35-16-34-23/h3-7,10-11,17,21-22,31H,8-9,12-16H2,1-2H3,(H,30,33)/t21-,22+/m1/s1
• InChIKey: PFRDNIKRXLSGAQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isobutyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.43949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8672442
• LogD (pH = 7.4): 2.6339157
• Log P: 4.3636336
• 摩尔折射率: 127.2929 cm^3
• 极化性: 49.00368 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.08
• LOG S: -4.74
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8