1-cyclopentyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea

• ChemBase编号: 588607
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(NC1CCCC1)NCC1CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C17H27N3O3/c21-12-16-6-5-15(23-16)11-20-8-7-13(10-20)9-18-17(22)19-14-3-1-2-4-14/h5-6,13-14,21H,1-4,7-12H2,(H2,18,19,22)
• InChIKey: UJNUDQPVIPHYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-cyclopentyl-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]urea
• 别名: N-cyclopentyl-N'-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.6767435
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2180495
• LogD (pH = 7.4): -0.44450688
• Log P: 0.45998618
• 摩尔折射率: 88.6154 cm^3
• 极化性: 34.178894 Å^3
• 极化表面积: 77.74 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: 3
• Log P: 0.32
• LOG S: -3.13
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6