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

• ChemBase编号: 420851
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1C1CC1)N1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1noc(n1)C1CC1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-16-18(8-3-10-22(16)14-4-1-2-5-14)9-11-21(12-18)17-19-15(24-20-17)13-6-7-13/h13-14H,1-12H2
• InChIKey: CABZGINMPUTAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-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): 2.6475704
• LogD (pH = 7.4): 2.6475732
• Log P: 2.6475732
• 摩尔折射率: 91.9147 cm^3
• 极化性: 34.290356 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3