8-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 739649
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(c(cc1)O)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C18H24N2O2/c1-2-3-15-10-14(4-5-16(15)21)12-20-8-6-18(7-9-20)11-17(22)19-13-18/h2,4-5,10,21H,1,3,6-9,11-13H2,(H,19,22)
• InChIKey: VIEWOIMQUKOXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-allyl-4-hydroxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.392385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0760795
• LogD (pH = 7.4): 0.63266706
• Log P: 1.5773833
• 摩尔折射率: 88.5333 cm^3
• 极化性: 34.06181 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.19
• LOG S: -1.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4