3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 734475
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)N(CC(=O)N2C(c3noc(c3)C)CCCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H26N4O4/c1-13-10-14(20-26-13)15-4-2-3-9-22(15)16(23)11-21-12-18(25-17(21)24)5-7-19-8-6-18/h10,15,19H,2-9,11-12H2,1H3
• InChIKey: SIWPGDUNPQUBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: -0.016876126
• 摩尔折射率: 94.2295 cm^3
• 极化性: 36.39147 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.29026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.214026
• LogD (pH = 7.4): -2.2764387

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1