3-(pentan-2-yl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499609
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-4-15(2)24-14-20(27-19(24)25)8-11-23(12-9-20)13-16-5-6-18(26-16)17-7-10-21-22-17/h5-7,10,15H,3-4,8-9,11-14H2,1-2H3,(H,21,22)
• InChIKey: NFJFGYSNBSJYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.207285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0770714
• LogD (pH = 7.4): 1.6965665
• Log P: 2.5978594
• 摩尔折射率: 102.8796 cm^3
• 极化性: 40.870934 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.68
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6