2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 329259
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O4/c1-27-18-4-3-16(28-18)19(26)24-9-2-7-20(13-24)8-5-17(25)23(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: DNHGXRLWTVONJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxyfuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methoxy-2-furoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5609775
• LogD (pH = 7.4): 0.1760373
• Log P: 0.22804315
• 摩尔折射率: 101.7899 cm^3
• 极化性: 39.044727 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 5