3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 358399
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3cc(c(cc3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C23H34N2O5/c1-16(2)13-21(26)25-11-9-23(10-12-25)8-7-18(30-23)15-24-22(27)17-5-6-19(28-3)20(14-17)29-4/h5-6,14,16,18H,7-13,15H2,1-4H3,(H,24,27)
• InChIKey: AJFHUELFTVBXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.68237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.760401
• LogD (pH = 7.4): 1.7604015
• Log P: 1.7604015
• 摩尔折射率: 114.6026 cm^3
• 极化性: 44.448418 Å^3
• 极化表面积: 77.1 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: 1.56
• LOG S: -5.45
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4