{9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 760316
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(c(nc1)C)C)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnc(n1C)C)Cc1cocc1
• InChI: InChI=1S/C21H32N4O2/c1-17-22-11-20(23(17)2)14-24-7-4-21(5-8-24)6-9-25(13-19(21)15-26)12-18-3-10-27-16-18/h3,10-11,16,19,26H,4-9,12-15H2,1-2H3
• InChIKey: ZNRROXCQAUGIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2,3-dimethylimidazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.652828
• LogD (pH = 7.4): -1.5566835
• Log P: 0.5780201
• 摩尔折射率: 107.8885 cm^3
• 极化性: 41.433186 Å^3
• 极化表面积: 57.67 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: -0.2
• LOG S: -0.74
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 5