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

• ChemBase编号: 689653
• 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)NCc1cc(c(cc1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H29F2N3O2/c1-31-9-8-27-24(30)23-13-19(28-14-16-6-7-21(25)22(26)10-16)15-29(23)20-11-17-4-2-3-5-18(17)12-20/h2-7,10,19-20,23,28H,8-9,11-15H2,1H3,(H,27,30)/t19-,23+/m1/s1
• InChIKey: BLCWRTSIOKGYII-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25984457
• LogD (pH = 7.4): 1.4882323
• Log P: 2.9563324
• 摩尔折射率: 116.2642 cm^3
• 极化性: 44.686134 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: 3.4
• LOG S: -3.93
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7