N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 526378
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC1)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C21H24N2O3/c24-18(13-15-23-14-7-12-19(23)25)22-20(16-8-3-1-4-9-16)21(26)17-10-5-2-6-11-17/h1-6,8-11,20-21,26H,7,12-15H2,(H,22,24)/t20-,21+/m0/s1
• InChIKey: RGOGZCVAAXINRC-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.161206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6541746
• LogD (pH = 7.4): 1.654174
• Log P: 1.6541747
• 摩尔折射率: 99.5154 cm^3
• 极化性: 38.794697 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7