N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 586999
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: C12(OCCC(NC(=O)CCC(=O)c3ccc(cc3)OC)C1)CCOCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H27NO5/c1-24-17-4-2-15(3-5-17)18(22)6-7-19(23)21-16-8-11-26-20(14-16)9-12-25-13-10-20/h2-5,16H,6-14H2,1H3,(H,21,23)
• InChIKey: KRWUPOFDMXCSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.886797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4609591
• LogD (pH = 7.4): 0.46095917
• Log P: 0.46095917
• 摩尔折射率: 97.3768 cm^3
• 极化性: 37.99971 Å^3
• 极化表面积: 73.86 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: 1.22
• LOG S: -2.88
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6