(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 509634
• 分子式: C28H28ClF2N3O3
• 平均质量: 527.9900264
• 单一同位素质量: 527.17872589
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1c(F)cccc1F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28ClF2N3O3/c29-20-7-4-19(5-8-20)15-34-16-21(33-14-22-23(30)2-1-3-24(22)31)13-25(34)28(35)32-11-10-18-6-9-26-27(12-18)37-17-36-26/h1-9,12,21,25,33H,10-11,13-17H2,(H,32,35)/t21-,25-/m0/s1
• InChIKey: AABRFEXPXCCFKI-OFVILXPXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(2,6-difluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.604879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4951065
• LogD (pH = 7.4): 4.231457
• Log P: 4.8554034
• 摩尔折射率: 137.4252 cm^3
• 极化性: 53.301952 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.4
• LOG S: -4.93
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9