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

• ChemBase编号: 403150
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(n(nc1)C)C)CN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C19H27N5/c1-16-17(14-21-22(16)2)15-24-11-5-7-19(24)8-12-23(13-9-19)18-6-3-4-10-20-18/h3-4,6,10,14H,5,7-9,11-13,15H2,1-2H3
• InChIKey: CFSXXUOGKLIGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(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): -1.8494035
• LogD (pH = 7.4): 0.27693775
• Log P: 2.1663415
• 摩尔折射率: 110.1906 cm^3
• 极化性: 37.13813 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.73
• LOG S: -2.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3