3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

• ChemBase编号: 525930
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2cc(NC(=O)N[C@H](c3ncccc3C)C)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13-8-9-16(12-17(13)24-11-5-7-18(24)25)23-20(26)22-15(3)19-14(2)6-4-10-21-19/h4,6,8-10,12,15H,5,7,11H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
• InChIKey: OBSQOHKAOROYFG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea
• 别名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.618672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5659032
• LogD (pH = 7.4): 2.6131065
• Log P: 2.6137457
• 摩尔折射率: 101.8784 cm^3
• 极化性: 38.24043 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.32
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4