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

• ChemBase编号: 660652
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-24-15-3-8-19-17(20-15)21-10-7-18(13-21)6-2-9-22(16(18)23)14-4-11-25-12-5-14/h3,8,14H,2,4-7,9-13H2,1H3
• InChIKey: ZZQRFXSTZHJBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1374726
• LogD (pH = 7.4): 1.1857919
• Log P: 1.1864468
• 摩尔折射率: 94.962 cm^3
• 极化性: 35.895863 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.54
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3