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

• ChemBase编号: 520594
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n(nc1)CC)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C21H31N5/c1-4-26-18(3)19(15-22-26)16-25-12-6-9-21(25)10-13-24(14-11-21)20-8-5-7-17(2)23-20/h5,7-8,15H,4,6,9-14,16H2,1-3H3
• InChIKey: RQNXPABAXORSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.977656
• LogD (pH = 7.4): 0.71368974
• Log P: 2.6545198
• 摩尔折射率: 119.5307 cm^3
• 极化性: 40.747852 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.09
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4