2-(5-hydroxypyrazine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 466320
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c23-15-11-19-14(10-20-15)16(24)21-7-5-18(12-21)4-1-6-22(17(18)25)13-2-8-26-9-3-13/h10-11,13H,1-9,12H2,(H,20,23)
• InChIKey: NOCIMNJHDZALTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxypyrazine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-hydroxypyrazine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-hydroxypyrazin-2-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.695341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57429814
• LogD (pH = 7.4): -0.5764312
• Log P: -0.57426894
• 摩尔折射率: 93.6268 cm^3
• 极化性: 35.742756 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.07
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 2