2-(2-methoxyethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 773745
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(o2)c2n[nH]cc2)CCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-26-12-11-24-15-20(8-5-19(24)25)7-2-10-23(14-20)13-16-3-4-18(27-16)17-6-9-21-22-17/h3-4,6,9H,2,5,7-8,10-15H2,1H3,(H,21,22)
• InChIKey: APUIMFNMVBKBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 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
• Acid pKa: 13.207292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7503486
• LogD (pH = 7.4): -0.026268084
• Log P: 1.2256253
• 摩尔折射率: 103.3723 cm^3

Provided by Chembridge

• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.12