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

• ChemBase编号: 393504
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C18H25N5/c1-15-16(21-14-20-15)13-23-10-4-6-18(23)7-11-22(12-8-18)17-5-2-3-9-19-17/h2-3,5,9,14H,4,6-8,10-13H2,1H3,(H,20,21)
• InChIKey: RWNPUASDSGRKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(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): -2.5468194
• LogD (pH = 7.4): -0.12362717
• Log P: 1.4718214
• 摩尔折射率: 93.5613 cm^3
• 极化性: 35.38632 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: 1.41
• LOG S: -1.67
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3