1-{4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 534589
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N1CCCC1=O)CC
• InChI: InChI=1S/C21H31N3O4/c1-2-22(10-11-25)12-17-13-23(14-18(17)15-26)21(28)16-5-7-19(8-6-16)24-9-3-4-20(24)27/h5-8,17-18,25-26H,2-4,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HFXNDLZHJUBOEK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9955325
• LogD (pH = 7.4): -2.55092
• Log P: -0.67903054
• 摩尔折射率: 108.7157 cm^3
• 极化性: 41.46552 Å^3
• 极化表面积: 84.32 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: -0.98
• LOG S: -2.51
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 8