8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 434976
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)OC)COC)CC2)CC(C)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(CC1)CN(C(=O)C2)CC(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)13-24-16-22(12-21(24)25)7-9-23(10-8-22)14-18-5-6-20(27-4)19(11-18)15-26-3/h5-6,11,17H,7-10,12-16H2,1-4H3
• InChIKey: MYGCHESJLIHAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[4-methoxy-3-(methoxymethyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51678914
• LogD (pH = 7.4): 1.2421689
• Log P: 2.317026
• 摩尔折射率: 108.9363 cm^3
• 极化性: 42.42881 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7