3-(2-ethylbutyl)-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 852295
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)OC)O)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1)O)OC)CC
• InChI: InChI=1S/C21H32N2O4/c1-4-16(5-2)14-23-15-21(27-20(23)25)8-10-22(11-9-21)13-17-6-7-19(26-3)18(24)12-17/h6-7,12,16,24H,4-5,8-11,13-15H2,1-3H3
• InChIKey: NTRJMVCWKZMGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-(3-hydroxy-4-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.856105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0421335
• LogD (pH = 7.4): 2.7421346
• Log P: 3.212082
• 摩尔折射率: 105.2575 cm^3
• 极化性: 41.204044 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: 3.43
• LOG S: -3.87
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7