7-cyclohexyl-2-(5-hydroxypyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 644278
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c24-16-12-20-15(11-21-16)17(25)22-10-8-19(13-22)7-4-9-23(18(19)26)14-5-2-1-3-6-14/h11-12,14H,1-10,13H2,(H,21,24)
• InChIKey: BKLJYUKROXFMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(5-hydroxypyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(5-hydroxypyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(5-hydroxypyrazin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.695341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2637862
• LogD (pH = 7.4): 1.2616532
• Log P: 1.2638155
• 摩尔折射率: 96.1655 cm^3
• 极化性: 36.841816 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2