3-hexyl-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 558556
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H26N4O3/c1-2-3-4-5-10-21-13-17(24-16(21)23)7-11-20(12-8-17)15(22)14-6-9-18-19-14/h6,9H,2-5,7-8,10-13H2,1H3,(H,18,19)
• InChIKey: YYAXPLUMKPCAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-(1H-pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.321789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7995359
• LogD (pH = 7.4): 1.7990284
• Log P: 1.7995443
• 摩尔折射率: 90.5873 cm^3
• 极化性: 34.415703 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6