3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 550486
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H22N4O2S/c1-26-17-7-3-2-6-16(17)22-19(25)23(12-14-5-4-10-20-11-14)13-15-8-9-18(24)21-15/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: XNLMBKMJURRGBS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• 别名: N'-[2-(methylthio)phenyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.415314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6961848
• LogD (pH = 7.4): 1.7674005
• Log P: 1.7684134
• 摩尔折射率: 104.5648 cm^3
• 极化性: 39.614742 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.22
• LOG S: -1.72
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6