8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 742895
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOc1c(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-15-4-5-16(17(12-15)23-3)24-11-10-21-8-6-19(7-9-21)13-18(22)20(2)14-19/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: MOQBHDAXLWCCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-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): -1.2086796
• LogD (pH = 7.4): 0.54947764
• Log P: 1.6299438
• 摩尔折射率: 94.6058 cm^3
• 极化性: 36.822655 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5