2-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 435408
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C(=O)Nc1ccccc1)CC
• InChI: InChI=1S/C18H27N3O4/c1-2-20(8-9-22)10-14-11-21(12-15(14)13-23)18(25)17(24)19-16-6-4-3-5-7-16/h3-7,14-15,22-23H,2,8-13H2,1H3,(H,19,24)/t14-,15-/m1/s1
• InChIKey: JSMMBZMJWCLFFC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7845602
• LogD (pH = 7.4): -2.3399472
• Log P: -0.5649553
• 摩尔折射率: 97.2432 cm^3
• 极化性: 36.892998 Å^3
• 极化表面积: 93.11 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: 3
• Log P: -0.71
• LOG S: -2.45
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8