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

• ChemBase编号: 441509
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c(O)cccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1O)C
• InChI: InChI=1S/C24H32FN3O2/c1-17(2)15-28-16-20(27-14-19-8-4-6-10-23(19)29)13-22(28)24(30)26-12-11-18-7-3-5-9-21(18)25/h3-10,17,20,22,27,29H,11-16H2,1-2H3,(H,26,30)/t20-,22+/m1/s1
• InChIKey: RZQWHHBTYPKRDL-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.318307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20592031
• LogD (pH = 7.4): 1.7778115
• Log P: 2.6268795
• 摩尔折射率: 117.7496 cm^3
• 极化性: 45.803288 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 4.11
• LOG S: -3.57
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8