3-methyl-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 586810
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(c3n[nH]cc3)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C17H22N4O3/c1-20-12-17(24-16(20)22)6-2-9-21(10-7-17)11-13-3-4-15(23-13)14-5-8-18-19-14/h3-5,8H,2,6-7,9-12H2,1H3,(H,18,19)
• InChIKey: YJBAVSJOQGIYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.207298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7303313
• LogD (pH = 7.4): -0.065192156
• Log P: 1.3747481
• 摩尔折射率: 89.2318 cm^3
• 极化性: 35.35187 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.8
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3