(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 372547
• 分子式: C23H32FN3OS
• 平均质量: 417.5830832
• 单一同位素质量: 417.22501188
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1sc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(s1)C)C
• InChI: InChI=1S/C23H32FN3OS/c1-16(2)14-27-15-19(26-13-20-9-8-17(3)29-20)12-22(27)23(28)25-11-10-18-6-4-5-7-21(18)24/h4-9,16,19,22,26H,10-15H2,1-3H3,(H,25,28)/t19-,22+/m1/s1
• InChIKey: SVBIEOQVDQLWRP-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-{[(5-methyl-2-thienyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.969702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2688712
• LogD (pH = 7.4): 2.9768138
• Log P: 4.563996
• 摩尔折射率: 117.7149 cm^3
• 极化性: 45.614285 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.59
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8