(2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 693944
• 分子式: C27H30F3N3O
• 平均质量: 469.5418096
• 单一同位素质量: 469.23409726
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H30F3N3O/c1-18(2)32-26(34)25-14-23(31-15-19-7-5-11-22(13-19)27(28,29)30)17-33(25)16-21-10-6-9-20-8-3-4-12-24(20)21/h3-13,18,23,25,31H,14-17H2,1-2H3,(H,32,34)/t23-,25+/m1/s1
• InChIKey: WRKRRYGGXXLHDK-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(naphthalen-1-ylmethyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(1-naphthylmethyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.781152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5543957
• LogD (pH = 7.4): 3.2510657
• Log P: 4.9702954
• 摩尔折射率: 128.6444 cm^3
• 极化性: 50.251003 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.63
• LOG S: -5.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6