3-methyl-8-(2-propoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 685849
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(OCCC)cccc1)CC2)C
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O4/c1-3-12-23-15-7-5-4-6-14(15)16(21)20-10-8-18(9-11-20)13-19(2)17(22)24-18/h4-7H,3,8-13H2,1-2H3
• InChIKey: VYGKBJGWVKUGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2-propoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(2-propoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2-propoxybenzoyl)-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): 1.6181326
• LogD (pH = 7.4): 1.6181327
• Log P: 1.6181327
• 摩尔折射率: 89.9321 cm^3
• 极化性: 34.570972 Å^3
• 极化表面积: 59.08 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: 2.01
• LOG S: -3.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4