3-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 548859
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2CN(CC2)C2CCCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3S/c19-26(24,25)17-8-6-15(7-9-17)21-18(23)20-12-14-10-11-22(13-14)16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-13H2,(H2,19,24,25)(H2,20,21,23)
• InChIKey: CCDWKUCWKALLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({[(1-cyclohexylpyrrolidin-3-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.531694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8837072
• LogD (pH = 7.4): -1.1279776
• Log P: 1.0195681
• 摩尔折射率: 103.2358 cm^3
• 极化性: 40.121853 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5