8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 421844
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1C)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2noc(n2)C)CCC1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)6-10-22-13-18(8-5-17(22)23)7-4-9-21(12-18)11-16-19-15(3)24-20-16/h14H,4-13H2,1-3H3
• InChIKey: OIJRTCSLKKBCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.232097
• LogD (pH = 7.4): 2.0564253
• Log P: 2.08908
• 摩尔折射率: 94.5985 cm^3
• 极化性: 36.112072 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.59
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5