2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 339079
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)ncoc1C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H24N4O4/c1-12-15(13(2)27-21-12)9-23-10-19(8-16(23)24)4-6-22(7-5-19)18(25)17-14(3)26-11-20-17/h11H,4-10H2,1-3H3
• InChIKey: AOXSWHIGVSYQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-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): -0.34157678
• LogD (pH = 7.4): -0.34153458
• Log P: -0.34153405
• 摩尔折射率: 98.7738 cm^3
• 极化性: 36.46479 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.54
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3