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

• ChemBase编号: 511144
• 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(ccc(c1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cc(F)ccc1F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28ClF2N3O3/c29-21-4-1-19(2-5-21)15-34-16-23(33-14-20-12-22(30)6-7-24(20)31)13-25(34)28(35)32-10-9-18-3-8-26-27(11-18)37-17-36-26/h1-8,11-12,23,25,33H,9-10,13-17H2,(H,32,35)/t23-,25-/m0/s1
• InChIKey: XSOXNYSTNBDVGT-ZCYQVOJMSA-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-{[(2,5-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-{[(2,5-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.603813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1791532
• LogD (pH = 7.4): 3.908985
• Log P: 4.8554034
• 摩尔折射率: 137.4252 cm^3
• 极化性: 53.302486 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: -5.04
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9