(2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 520870
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(F)cccc1F)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H25F2N3O/c1-25-22(28)21-11-16(26-12-18-19(23)7-4-8-20(18)24)13-27(21)17-9-14-5-2-3-6-15(14)10-17/h2-8,16-17,21,26H,9-13H2,1H3,(H,25,28)/t16-,21+/m1/s1
• InChIKey: AEGUVVRRGWTCAD-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,6-difluorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,6-difluorobenzyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.435144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35772648
• LogD (pH = 7.4): 2.269982
• Log P: 3.0033078
• 摩尔折射率: 105.2207 cm^3
• 极化性: 40.300945 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: 3.17
• LOG S: -3.33
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5