2-[(3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 459575
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC2(C1)CCN(c1nnc(cc1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-6-7-19(23-22-16)24-10-8-21(9-11-24)13-20(26)25(15-21)14-17-4-3-5-18(12-17)27-2/h3-7,12H,8-11,13-15H2,1-2H3
• InChIKey: KOUJFUPSRGQYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(6-methyl-3-pyridazinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5826405
• LogD (pH = 7.4): 1.616009
• Log P: 1.6164515
• 摩尔折射率: 106.7349 cm^3
• 极化性: 39.882744 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4