2-(6-methoxypyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 499517
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-5-3-6-17(11-16)13-24-9-4-7-21(20(24)26)8-10-25(14-21)18-12-19(27-2)23-15-22-18/h3,5-6,11-12,15H,4,7-10,13-14H2,1-2H3
• InChIKey: VFQILCLMXNPFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-methoxypyrimidin-4-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-methoxy-4-pyrimidinyl)-7-(3-methylbenzyl)-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): 3.3098493
• LogD (pH = 7.4): 3.3778849
• Log P: 3.3788266
• 摩尔折射率: 106.5078 cm^3
• 极化性: 39.876762 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: 3.53
• LOG S: -4.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3