9-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 519659
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)O)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2ccc(c(c2)O)OC)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-3-10-22-15-20(7-6-19(22)24)8-11-21(12-9-20)14-16-4-5-18(25-2)17(23)13-16/h3-5,13,23H,1,6-12,14-15H2,2H3
• InChIKey: NQLJSDFLJZBLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-hydroxy-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(3-hydroxy-4-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.865441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55983776
• LogD (pH = 7.4): 1.2122452
• Log P: 1.9470232
• 摩尔折射率: 99.3696 cm^3
• 极化性: 38.423153 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5