1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 850052
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)N[C@@H](Cc2ccccc2)CO)ccc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H23N3O3/c24-14-17(12-15-6-2-1-3-7-15)22-20(26)21-16-8-4-9-18(13-16)23-11-5-10-19(23)25/h1-4,6-9,13,17,24H,5,10-12,14H2,(H2,21,22,26)/t17-/m0/s1
• InChIKey: LOSMUWXIHOCPFG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.241051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8126655
• LogD (pH = 7.4): 1.8126649
• Log P: 1.8126655
• 摩尔折射率: 100.6987 cm^3
• 极化性: 38.074482 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6