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

• ChemBase编号: 794627
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(cc(cc1)F)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29F2N3O3/c29-22-8-7-21(24(30)13-22)15-32-23-14-25(33(17-23)16-20-4-2-1-3-5-20)28(34)31-11-10-19-6-9-26-27(12-19)36-18-35-26/h1-9,12-13,23,25,32H,10-11,14-18H2,(H,31,34)/t23-,25-/m0/s1
• InChIKey: NAWNWKHXMOLODD-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-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(2,4-difluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.312141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4378226
• LogD (pH = 7.4): 3.2257776
• Log P: 4.251359
• 摩尔折射率: 132.6204 cm^3
• 极化性: 51.404106 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9