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

• ChemBase编号: 670824
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(F)cccc1F)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H29F2N3O2/c1-31-10-9-27-24(30)23-13-18(28-14-20-21(25)7-4-8-22(20)26)15-29(23)19-11-16-5-2-3-6-17(16)12-19/h2-8,18-19,23,28H,9-15H2,1H3,(H,27,30)/t18-,23-/m0/s1
• InChIKey: GCDWOQIHGRKTJS-MBSDFSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37806755
• LogD (pH = 7.4): 2.2533834
• Log P: 2.9563324
• 摩尔折射率: 116.2642 cm^3
• 极化性: 44.687996 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.66
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7