2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 359672
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C12(C(=O)NCCC2)CN(Cc2nonc2C)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1nonc1C
• InChI: InChI=1S/C12H18N4O2/c1-9-10(15-18-14-9)7-16-6-4-12(8-16)3-2-5-13-11(12)17/h2-8H2,1H3,(H,13,17)
• InChIKey: LMTXPCXSFQZZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.745567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9373722
• LogD (pH = 7.4): -1.1853313
• Log P: -0.5554371
• 摩尔折射率: 66.7568 cm^3
• 极化性: 25.113651 Å^3
• 极化表面积: 71.26 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: 1
• Log P: -1.19
• LOG S: -1.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2