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

• ChemBase编号: 863911
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H30N4O3/c1-15-21-17(27-22-15)11-16-5-9-23(10-6-16)19(26)13-24-14-20(12-18(24)25)7-3-2-4-8-20/h16H,2-14H2,1H3
• InChIKey: HFZQPVJOIXBSEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478245
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4322377
• LogD (pH = 7.4): 1.4322383
• Log P: 1.4322383
• 摩尔折射率: 101.7778 cm^3
• 极化性: 38.713043 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4