2-(6-methylpyridazin-3-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 600454
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-14-3-4-16(20-19-14)21-10-8-18(13-21)7-2-9-22(17(18)23)15-5-11-24-12-6-15/h3-4,15H,2,5-13H2,1H3
• InChIKey: XIBKTPAWPVULPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methylpyridazin-3-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-methylpyridazin-3-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-methylpyridazin-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48962978
• LogD (pH = 7.4): 0.5223368
• Log P: 0.5227701
• 摩尔折射率: 94.1864 cm^3
• 极化性: 35.12047 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2