3-(3-methoxy-4-methylphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 422754
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)CCC2(CN(CC2)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(CC2)CCN(C3)C)ccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-4-5-17(14-18(16)24-3)6-7-19(23)22-12-9-20(10-13-22)8-11-21(2)15-20/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: ZYJHYDYETXCEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-4-methylphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(3-methoxy-4-methylphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-methyl-2,8-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): -0.9300616
• LogD (pH = 7.4): 0.38833514
• Log P: 2.4435973
• 摩尔折射率: 98.0222 cm^3
• 极化性: 37.988884 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: 1.78
• LOG S: -3.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4