(2S,4S)-1-benzyl-4-{[(3,4-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 857404
• 分子式: C27H28F3N3O
• 平均质量: 467.5259296
• 单一同位素质量: 467.21844719
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1)F)F)NCCc1ccccc1F
• InChI: InChI=1S/C27H28F3N3O/c28-23-9-5-4-8-21(23)12-13-31-27(34)26-15-22(18-33(26)17-19-6-2-1-3-7-19)32-16-20-10-11-24(29)25(30)14-20/h1-11,14,22,26,32H,12-13,15-18H2,(H,31,34)/t22-,26-/m0/s1
• InChIKey: BPFDOAOUFNUFJB-NVQXNPDNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(3,4-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(3,4-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(3,4-difluorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 2
• Log P: 5.19
• LOG S: -5.13
• 极化表面积: 44.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.03707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.692383
• LogD (pH = 7.4): 3.3192751
• Log P: 4.7708273
• 摩尔折射率: 127.0699 cm^3
• 极化性: 48.588036 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9