3-methyl-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 786610
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OCC=C)cccc1)CC2)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O3/c1-3-12-22-16-7-5-4-6-15(16)13-20-10-8-18(9-11-20)14-19(2)17(21)23-18/h3-7H,1,8-14H2,2H3
• InChIKey: NSTDMVHXSJHHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(allyloxy)benzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4118409
• LogD (pH = 7.4): 1.3578966
• Log P: 2.1134565
• 摩尔折射率: 89.4931 cm^3
• 极化性: 34.827282 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: 2.71
• LOG S: -2.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5