methyl 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate

• ChemBase编号: 413324
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(c1cc(C(=O)OC)ncn1)CC2
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-24-14-17(16-6-4-3-5-7-16)13-21(24)8-10-25(11-9-21)19-12-18(20(26)27-2)22-15-23-19/h3-7,12,15,17H,8-11,13-14H2,1-2H3
• InChIKey: WWYXAMJXPGBSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6247034
• LogD (pH = 7.4): 0.5269344
• Log P: 2.7967134
• 摩尔折射率: 106.566 cm^3
• 极化性: 40.26373 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: 2.51
• LOG S: -3.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4