8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 781882
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CO)CCC2)CCc1nc[nH]c1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H28N4O3/c25-12-18-3-2-17(27-18)11-23-8-1-6-20(13-23)7-4-19(26)24(14-20)9-5-16-10-21-15-22-16/h2-3,10,15,25H,1,4-9,11-14H2,(H,21,22)
• InChIKey: UEAPPPXAOSZFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[5-(hydroxymethyl)-2-furyl]methyl}-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.009252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3747234
• LogD (pH = 7.4): -0.86417073
• Log P: 0.09247911
• 摩尔折射率: 102.4377 cm^3
• 极化性: 39.45065 Å^3
• 极化表面积: 85.6 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: 2
• Log P: -0.13
• LOG S: -3.12
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 6