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

• ChemBase编号: 577295
• 分子式: C27H28F2N4O
• 平均质量: 462.5342264
• 单一同位素质量: 462.22311798
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(cc(cc1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H28F2N4O/c28-22-8-7-21(25(29)12-22)16-31-23-13-26(27(34)32-15-18-4-3-9-30-14-18)33(17-23)24-10-19-5-1-2-6-20(19)11-24/h1-9,12,14,23-24,26,31H,10-11,13,15-17H2,(H,32,34)/t23-,26-/m0/s1
• InChIKey: UFCKZLBJOBSSSF-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.246218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5183269
• LogD (pH = 7.4): 2.4553201
• Log P: 3.5101085
• 摩尔折射率: 127.6764 cm^3
• 极化性: 48.983704 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.62
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7