8-(5-hydroxypyrazine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707333
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c27-19-14-23-18(13-24-19)21(29)26-11-4-9-22(16-26)10-7-20(28)25(15-22)12-8-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2,(H,24,27)
• InChIKey: NELMOUJLVCONFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.695719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5661936
• LogD (pH = 7.4): 1.5640607
• Log P: 1.566221
• 摩尔折射率: 108.9141 cm^3
• 极化性: 41.606297 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.96
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4