1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one

• ChemBase编号: 407819
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3c(cc(cc3)OC)C)CC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC2(C1)CCCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)20(24)23-10-5-8-21(15-23)9-11-22(14-21)13-18-6-7-19(25-4)12-17(18)3/h6-7,12,16H,5,8-11,13-15H2,1-4H3
• InChIKey: KOMYAFTWEYLOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{2-[(4-methoxy-2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• 别名: 7-isobutyryl-2-(4-methoxy-2-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09156623
• LogD (pH = 7.4): 1.6885636
• Log P: 3.2885914
• 摩尔折射率: 102.3593 cm^3
• 极化性: 39.829784 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4