3-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 620153
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: C1(=O)N(CC(=O)N2CC(c3nc(on3)C)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H25N5O4/c1-12-19-15(20-26-12)13-3-2-8-21(9-13)14(23)10-22-11-17(25-16(22)24)4-6-18-7-5-17/h13,18H,2-11H2,1H3
• InChIKey: CBHIBLVURKADPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.380465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8445387
• LogD (pH = 7.4): -2.805705
• Log P: -0.5345749
• 摩尔折射率: 92.9835 cm^3
• 极化性: 35.564274 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.23
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3