3-(propan-2-yl)-1-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 828245
• 分子式: C18H36N4O
• 平均质量: 324.50464
• 单一同位素质量: 324.28891179
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H36N4O/c1-13(2)20-16(23)19-11-14-7-8-22(12-14)15-9-17(3,4)21-18(5,6)10-15/h13-15,21H,7-12H2,1-6H3,(H2,19,20,23)
• InChIKey: NBTVUHAZQMQCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-isopropyl-1-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-isopropyl-N'-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.144107
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.263722
• LogD (pH = 7.4): -3.3547924
• Log P: 0.9793578
• 摩尔折射率: 95.9431 cm^3
• 极化性: 37.8235 Å^3
• 极化表面积: 56.4 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: 3
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4