1-ethyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 416698
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Cn2nccc2)ccc1)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-25-19(27)22-18(26)20(25)7-11-23(12-8-20)14-16-5-3-6-17(13-16)15-24-10-4-9-21-24/h3-6,9-10,13H,2,7-8,11-12,14-15H2,1H3,(H,22,26,27)
• InChIKey: SBGDWBVDJXBFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.486657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7910838
• LogD (pH = 7.4): -0.099466965
• Log P: 1.0919952
• 摩尔折射率: 114.3109 cm^3
• 极化性: 39.39481 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5