8-(6-methylpyridin-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 829051
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(ncc(c1)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1)C(C)C
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H31N5/c1-17(2)26-16-19(14-22-26)15-25-11-5-8-21(25)9-12-24(13-10-21)20-7-4-6-18(3)23-20/h4,6-7,14,16-17H,5,8-13,15H2,1-3H3
• InChIKey: OPDJBUCQBHRMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridin-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-isopropyl-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): -1.6115046
• LogD (pH = 7.4): 1.2142036
• Log P: 2.8715334
• 摩尔折射率: 118.7998 cm^3
• 极化性: 40.82765 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: 2.61
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4