2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 642484
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)c(occ1)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H25N3O4/c1-13-17(15(3)27-21-13)11-23-12-20(10-18(23)24)5-7-22(8-6-20)19(25)16-4-9-26-14(16)2/h4,9H,5-8,10-12H2,1-3H3
• InChIKey: IRYRNYCUTSHHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-methyl-3-furoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.470927
• LogD (pH = 7.4): 0.47096923
• Log P: 0.47096977
• 摩尔折射率: 100.9498 cm^3
• 极化性: 37.300766 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3