N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 772506
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)NCC2OC3(CCN(CC=C(C)C)CC3)CC2)[nH]nnc1
• Canonical SMILES: CC(=CCN1CCC2(CC1)CCC(O2)CNC(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)4-8-22-9-6-17(7-10-22)5-3-14(24-17)11-18-16(23)15-12-19-21-20-15/h4,12,14H,3,5-11H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: DHGIYZOQZSVTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[8-(3-methyl-2-buten-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.159306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0192916
• LogD (pH = 7.4): -1.3358223
• Log P: -1.2841231
• 摩尔折射率: 94.6686 cm^3
• 极化性: 35.423985 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5