1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 650905
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(n(nc1C)CC)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC21CCN(CC2)c1cccc(n1)C)C
• InChI: InChI=1S/C22H33N5/c1-5-27-19(4)20(18(3)24-27)16-26-13-7-10-22(26)11-14-25(15-12-22)21-9-6-8-17(2)23-21/h6,8-9H,5,7,10-16H2,1-4H3
• InChIKey: MMNGEZVAHGCTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-ethyl-3,5-dimethyl-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): -1.9194148
• LogD (pH = 7.4): 0.6635628
• Log P: 2.7858899
• 摩尔折射率: 124.1222 cm^3
• 极化性: 42.51039 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: 3.18
• LOG S: -3.59
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4