2-(2-methoxyphenoxy)-2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 396093
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)C(Oc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCC2(CC1)CCN(C2)C)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-19(2,25-17-8-6-5-7-16(17)24-4)18(23)22-13-10-20(11-14-22)9-12-21(3)15-20/h5-8H,9-15H2,1-4H3
• InChIKey: JFEANAWFWHCTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2039576
• LogD (pH = 7.4): 0.11443898
• Log P: 2.169701
• 摩尔折射率: 98.8274 cm^3
• 极化性: 38.74039 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4