(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 343522
• 分子式: C30H32FN3O3
• 平均质量: 501.5917832
• 单一同位素质量: 501.24277012
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H32FN3O3/c31-24-8-5-21(6-9-24)17-33-25-16-27(34(18-25)26-14-22-3-1-2-4-23(22)15-26)30(35)32-12-11-20-7-10-28-29(13-20)37-19-36-28/h1-10,13,25-27,33H,11-12,14-19H2,(H,32,35)/t25-,27+/m1/s1
• InChIKey: GSKAGTXCQLJJGW-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.942975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1080205
• LogD (pH = 7.4): 2.8007445
• Log P: 4.4969735
• 摩尔折射率: 140.1388 cm^3
• 极化性: 54.53136 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.69
• LOG S: -5.13
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8