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

• ChemBase编号: 577021
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O3/c1-12-14(19-24-18-12)15(22)21-9-7-17(11-21)6-3-8-20(16(17)23)10-13-4-2-5-13/h13H,2-11H2,1H3
• InChIKey: SZMTWYKWGGLLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): 0.5543577
• LogD (pH = 7.4): 0.55435896
• Log P: 0.554359
• 摩尔折射率: 88.6758 cm^3
• 极化性: 33.106155 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.99
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3