9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 617393
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)O)OC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cc(O)ccc2OC)CCC1=O
• InChI: InChI=1S/C21H32N2O4/c1-26-13-3-10-23-16-21(7-6-20(23)25)8-11-22(12-9-21)15-17-14-18(24)4-5-19(17)27-2/h4-5,14,24H,3,6-13,15-16H2,1-2H3
• InChIKey: HNROPMRTHPVDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-hydroxy-2-methoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-hydroxy-2-methoxybenzyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.840883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1247959
• LogD (pH = 7.4): 0.6383091
• Log P: 1.246879
• 摩尔折射率: 106.1158 cm^3
• 极化性: 41.201874 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.45
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7