8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 719189
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H32N4O3/c1-26-12-4-9-24-15-20(13-18(24)25)7-10-23(11-8-20)14-17-21-19(27-22-17)16-5-2-3-6-16/h16H,2-15H2,1H3
• InChIKey: FPUWAUPNMXYEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.691952
• LogD (pH = 7.4): 1.4354769
• Log P: 1.4614034
• 摩尔折射率: 104.2394 cm^3
• 极化性: 39.77797 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7