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

• ChemBase编号: 553562
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)C2(CN(Cc3nonc3C)CC2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nonc1C)C1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-15(19-23-18-13)11-20-10-8-17(12-20)7-4-9-21(16(17)22)14-5-2-3-6-14/h14H,2-12H2,1H3
• InChIKey: QJLBEUQUAUFNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(4-methyl-1,2,5-oxadiazol-3-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): -1.3204122
• LogD (pH = 7.4): 0.42462963
• Log P: 1.0229409
• 摩尔折射率: 88.0667 cm^3
• 极化性: 33.55895 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3