1-cyclohexyl-3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 451594
• 分子式: C15H29N3O3
• 平均质量: 299.40906
• 单一同位素质量: 299.2208918
• SMILES: N1(CC(CNC(=O)NC2CCCCC2)CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)NC1CCCCC1)CO
• InChI: InChI=1S/C15H29N3O3/c19-10-14(11-20)18-7-6-12(9-18)8-16-15(21)17-13-4-2-1-3-5-13/h12-14,19-20H,1-11H2,(H2,16,17,21)
• InChIKey: CDBDPWVERVEBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-cyclohexyl-3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-cyclohexyl-N'-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.622665
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.3767307
• LogD (pH = 7.4): -1.6705956
• Log P: -0.35325322
• 摩尔折射率: 81.7743 cm^3
• 极化性: 32.034393 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 4
• Log P: 1.38
• LOG S: -2.56
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6