(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-fluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 584874
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O/c1-24-22(27)21-12-19(25-13-15-5-4-8-18(23)9-15)14-26(21)20-10-16-6-2-3-7-17(16)11-20/h2-9,19-21,25H,10-14H2,1H3,(H,24,27)/t19-,21+/m1/s1
• InChIKey: PLYQKFWSHBBJMS-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49931765
• LogD (pH = 7.4): 1.2306832
• Log P: 2.860606
• 摩尔折射率: 105.0043 cm^3
• 极化性: 40.631668 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.22
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5