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

• ChemBase编号: 374511
• 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)NCc1cc(c(cc1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1)F)F)NCc1cccnc1
• InChI: InChI=1S/C27H28F2N4O/c28-24-8-7-18(10-25(24)29)15-31-22-13-26(27(34)32-16-19-4-3-9-30-14-19)33(17-22)23-11-20-5-1-2-6-21(20)12-23/h1-10,14,22-23,26,31H,11-13,15-17H2,(H,32,34)/t22-,26-/m0/s1
• InChIKey: IDGVEOZTXRUALB-NVQXNPDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24157412
• LogD (pH = 7.4): 2.0421011
• Log P: 3.5101085
• 摩尔折射率: 127.6764 cm^3
• 极化性: 48.981674 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: 3.48
• LOG S: -4.74
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7