2-(4-methyl-2-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 438205
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H24N4O/c1-15-17(12-22-18(23-15)16-6-3-2-4-7-16)19(25)24-11-9-20(14-24)8-5-10-21-13-20/h2-4,6-7,12,21H,5,8-11,13-14H2,1H3
• InChIKey: QKSBRMMRTHDANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-methyl-2-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3313339
• LogD (pH = 7.4): -0.62168443
• Log P: 2.0143018
• 摩尔折射率: 109.0836 cm^3
• 极化性: 38.22178 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2