1-(4-methoxyphenyl)-4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}butane-1,4-dione

• ChemBase编号: 670176
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H26N2O5/c1-21-14-20(27-19(21)25)10-3-12-22(13-11-20)18(24)9-8-17(23)15-4-6-16(26-2)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: JHAUXUBFSJWPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}butane-1,4-dione
• 别名: 8-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 15.146658
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9810922
• LogD (pH = 7.4): 0.9810924
• Log P: 0.9810924
• 摩尔折射率: 99.344 cm^3
• 极化性: 38.537197 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5