8-[2-(2-hydroxyphenoxy)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 516496
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COc1c(O)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)COc1ccccc1O)C
• InChI: InChI=1S/C20H28N2O5/c1-3-6-15(2)22-14-20(27-19(22)25)9-11-21(12-10-20)18(24)13-26-17-8-5-4-7-16(17)23/h4-5,7-8,15,23H,3,6,9-14H2,1-2H3
• InChIKey: RFTJBCUKPFSNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenoxy)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-hydroxyphenoxy)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-hydroxyphenoxy)acetyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9960953
• LogD (pH = 7.4): 1.9948275
• Log P: 1.9961115
• 摩尔折射率: 99.7612 cm^3
• 极化性: 39.086876 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6