8-[2-(3,4,5-trimethoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 749948
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC3(CC2)CNC(=O)C3)cc(c1OC)OC
• InChI: InChI=1S/C19H26N2O5/c1-24-14-8-13(9-15(25-2)18(14)26-3)10-17(23)21-6-4-19(5-7-21)11-16(22)20-12-19/h8-9H,4-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: AMBKXQAQMXJORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4,5-trimethoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3,4,5-trimethoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,4,5-trimethoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.143276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0053116777
• LogD (pH = 7.4): -0.005311633
• Log P: -0.005311562
• 摩尔折射率: 96.0352 cm^3
• 极化性: 37.305496 Å^3

Provided by Chembridge

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.43