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

• ChemBase编号: 445686
• 分子式: C24H29F2N3O3
• 平均质量: 445.5021664
• 单一同位素质量: 445.21769824
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(ccc(c1)F)F)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1cc(F)ccc1F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29F2N3O3/c1-15(2)29-13-19(28-12-17-10-18(25)4-5-20(17)26)11-21(29)24(30)27-8-7-16-3-6-22-23(9-16)32-14-31-22/h3-6,9-10,15,19,21,28H,7-8,11-14H2,1-2H3,(H,27,30)/t19-,21-/m0/s1
• InChIKey: KPHRRHXSHCZLTE-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4359248
• LogD (pH = 7.4): 2.3089087
• Log P: 3.3002687
• 摩尔折射率: 117.1752 cm^3
• 极化性: 45.52541 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -3.17
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7