3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 525998
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(SC)cccc1)C)C1CCCC1
• Canonical SMILES: CSc1ccccc1NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O2S/c1-21(19(24)20-16-9-5-6-10-17(16)25-2)12-14-11-18(23)22(13-14)15-7-3-4-8-15/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,20,24)
• InChIKey: DNPJZEDDYRIATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.477628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4401762
• LogD (pH = 7.4): 2.4401731
• Log P: 2.4401765
• 摩尔折射率: 103.758 cm^3
• 极化性: 39.399513 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5