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

• ChemBase编号: 846795
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-18-15(23-19-13)11-20-9-7-17(12-20)6-3-8-21(16(17)22)10-14-4-2-5-14/h14H,2-12H2,1H3
• InChIKey: BABSXIQTMKYJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67051476
• LogD (pH = 7.4): 1.0594455
• Log P: 1.5828983
• 摩尔折射率: 88.3241 cm^3
• 极化性: 33.554783 Å^3
• 极化表面积: 62.47 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: 1.72
• LOG S: -2.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4