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

• ChemBase编号: 467953
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nnc(o1)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2nnc(o2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-3-4-10-21-13-17(8-6-16(21)22)7-5-9-20(12-17)11-15-19-18-14(2)23-15/h3-13H2,1-2H3
• InChIKey: PYZDOPQVNNADGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5-methyl-1,3,4-oxadiazol-2-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): -1.1158239
• LogD (pH = 7.4): 0.29139665
• Log P: 0.4566633
• 摩尔折射率: 90.1757 cm^3
• 极化性: 34.275322 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: 1.94
• LOG S: -3.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5