9-(6-methoxypyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 711938
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(ncn1)OC)CC2)C
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-24-14-21(13-17(20(24)26)16-6-4-3-5-7-16)8-10-25(11-9-21)18-12-19(27-2)23-15-22-18/h3-7,12,15,17H,8-11,13-14H2,1-2H3
• InChIKey: KUNZNAUFQWNTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxypyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methoxypyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methoxy-4-pyrimidinyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6799424
• LogD (pH = 7.4): 2.7493937
• Log P: 2.7503567
• 摩尔折射率: 106.0727 cm^3
• 极化性: 39.9541 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3