1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 728753
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5/c1-15-5-3-6-18(22-15)23-11-8-19(9-12-23)7-4-10-24(19)13-17-16(2)20-14-21-17/h3,5-6,14H,4,7-13H2,1-2H3,(H,20,21)
• InChIKey: SUWPOCQMUWMMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.055236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0564377
• LogD (pH = 7.4): -0.119440444
• Log P: 1.6031916
• 摩尔折射率: 98.1528 cm^3
• 极化性: 37.152363 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3