2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 749906
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C12(C(=O)NCCC2)CN(c2nc(C(=O)N3CCOCC3)cnc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c23-15(21-6-8-25-9-7-21)13-10-18-11-14(20-13)22-5-3-17(12-22)2-1-4-19-16(17)24/h10-11H,1-9,12H2,(H,19,24)
• InChIKey: XRQUQGMDRKQUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[6-(4-morpholinylcarbonyl)-2-pyrazinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.553742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56602323
• LogD (pH = 7.4): -0.56602263
• Log P: -0.5660224
• 摩尔折射率: 91.7768 cm^3
• 极化性: 34.418102 Å^3
• 极化表面积: 87.66 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: -2.07
• LOG S: -1.26
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2