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

• ChemBase编号: 449025
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)C2(CN(Cc3nc(on3)COC)CC2)CCCN1C1CCCC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-24-12-16-19-15(20-25-16)11-21-10-8-18(13-21)7-4-9-22(17(18)23)14-5-2-3-6-14/h14H,2-13H2,1H3
• InChIKey: WTVSIGNRWFYYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11925779
• LogD (pH = 7.4): 1.354857
• Log P: 1.4558921
• 摩尔折射率: 94.6477 cm^3
• 极化性: 36.183983 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5