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

• ChemBase编号: 341907
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O4/c1-28-12-17-3-4-18(29-17)20(27)25-9-2-7-21(14-25)8-5-19(26)24(13-21)10-6-16-11-22-15-23-16/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,22,23)
• InChIKey: BYFNUIBORCQNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[5-(methoxymethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[5-(methoxymethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[5-(methoxymethyl)-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): -0.6968194
• LogD (pH = 7.4): 0.04019541
• Log P: 0.09220127
• 摩尔折射率: 107.518 cm^3
• 极化性: 40.883057 Å^3
• 极化表面积: 91.67 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: 0.29
• LOG S: -3.68
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 6