8-(6-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 584801
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C22H27N5O/c1-17-4-2-5-21(24-17)26-14-10-22(11-15-26)9-3-13-27(22)16-18-6-7-20(28-18)19-8-12-23-25-19/h2,4-8,12H,3,9-11,13-16H2,1H3,(H,23,25)
• InChIKey: YJAGVOSPEPTKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(6-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• 别名: 8-(6-methyl-2-pyridinyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.207332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8888178
• LogD (pH = 7.4): 0.7901995
• Log P: 2.9877977
• 摩尔折射率: 111.449 cm^3
• 极化性: 43.216125 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.59
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4