7-methyl-2-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 383417
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2ccc(Oc3ncccn3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-23-12-2-8-20(18(23)25)9-13-24(15-20)14-16-4-6-17(7-5-16)26-19-21-10-3-11-22-19/h3-7,10-11H,2,8-9,12-15H2,1H3
• InChIKey: AROLGNSIUCAXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(2-pyrimidinyloxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2252522
• LogD (pH = 7.4): 0.1580646
• Log P: 2.1221144
• 摩尔折射率: 100.0647 cm^3
• 极化性: 38.562428 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.71
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4