8-(5-hydroxypyrazine-2-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 434461
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C22H26N4O3/c27-19-15-23-18(14-24-19)21(29)25-11-8-22(9-12-25)13-20(28)26(16-22)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,14-15H,4,7-13,16H2,(H,24,27)
• InChIKey: YKGUQPHAXZQNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.696166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.410286
• LogD (pH = 7.4): 1.4081554
• Log P: 1.4103136
• 摩尔折射率: 109.0681 cm^3
• 极化性: 41.60647 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.03
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5