2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 784787
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(occ1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-17(5-10-27-15)19(26)24-8-2-6-20(13-24)7-3-18(25)23(12-20)9-4-16-11-21-14-22-16/h5,10-11,14H,2-4,6-9,12-13H2,1H3,(H,21,22)
• InChIKey: ZLPKAZFFSRHUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-3-furoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2130372
• LogD (pH = 7.4): 0.52397776
• Log P: 0.5759836
• 摩尔折射率: 101.3456 cm^3
• 极化性: 38.254364 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4