8-[3-(4-hydroxyphenyl)propanoyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 703617
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ccc(cc1)O)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H30N2O4/c1-16(2)9-12-23-15-21(27-20(23)26)10-13-22(14-11-21)19(25)8-5-17-3-6-18(24)7-4-17/h3-4,6-7,16,24H,5,8-15H2,1-2H3
• InChIKey: MIJBSPSDAWOOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-hydroxyphenyl)propanoyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(4-hydroxyphenyl)propanoyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(4-hydroxyphenyl)propanoyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6285176
• LogD (pH = 7.4): 2.6251853
• Log P: 2.6285605
• 摩尔折射率: 103.2518 cm^3
• 极化性: 40.219505 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6