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

• ChemBase编号: 537064
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: c1(sc(cc1)CN1C2(CCN(c3ncccn3)CC2)CCC1)c1n[nH]cc1
• Canonical SMILES: c1cnc(nc1)N1CCC2(CC1)CCCN2Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N6S/c1-6-20(7-13-25(14-8-20)19-21-9-2-10-22-19)26(12-1)15-16-3-4-18(27-16)17-5-11-23-24-17/h2-5,9-11H,1,6-8,12-15H2,(H,23,24)
• InChIKey: DXQLFQDYNYWCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.381207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21230781
• LogD (pH = 7.4): 1.1036483
• Log P: 3.164258
• 摩尔折射率: 109.7168 cm^3
• 极化性: 42.34025 Å^3
• 极化表面积: 60.94 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: 3.39
• LOG S: -3.86
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4