3-methyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 445387
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H19N3O4/c1-9(2)11-6-10(15-21-11)12(18)17-5-4-14(8-17)7-16(3)13(19)20-14/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: ULYFNWHNEHZAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6739661
• LogD (pH = 7.4): 0.67396617
• Log P: 0.67396617
• 摩尔折射率: 74.5462 cm^3
• 极化性: 28.075485 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -1.92
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2