1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 651235
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC2(CC1)CNCCC2
• Canonical SMILES: COc1cc(CC(=O)N2CCC3(C2)CCCNC3)cc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-15-9-14(10-16(24-2)18(15)25-3)11-17(22)21-8-6-19(13-21)5-4-7-20-12-19/h9-10,20H,4-8,11-13H2,1-3H3
• InChIKey: LYCWESPLWCXGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-[(3,4,5-trimethoxyphenyl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2812402
• LogD (pH = 7.4): -1.6664468
• Log P: 0.9431242
• 摩尔折射率: 95.8577 cm^3
• 极化性: 37.583874 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5