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

• ChemBase编号: 455249
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(n(c(nc1)C)C)CN1CCC2(C(CN(CC=C(C)C)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CC=C(C)C)CCC21CCN(CC2)Cc1cnc(n1C)C
• InChI: InChI=1S/C21H36N4O/c1-17(2)5-9-24-10-6-21(19(14-24)16-26)7-11-25(12-8-21)15-20-13-22-18(3)23(20)4/h5,13,19,26H,6-12,14-16H2,1-4H3
• InChIKey: WJEGYTOXZOWSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4145517
• LogD (pH = 7.4): -1.5863038
• Log P: 1.0745475
• 摩尔折射率: 109.8807 cm^3
• 极化性: 42.111084 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.67
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5