2-(2-methylpropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 504148
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)C2)CC(C)C)CC1)C1OCCC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)11-23-13-19(10-17(23)24)5-7-22(8-6-19)12-16-20-18(26-21-16)15-4-3-9-25-15/h14-15H,3-13H2,1-2H3
• InChIKey: NXJSOTALUCOJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-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): 0.84035736
• LogD (pH = 7.4): 1.4769824
• Log P: 1.4958473
• 摩尔折射率: 99.2132 cm^3
• 极化性: 38.01743 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: 1.08
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5