3-methyl-7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 705842
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-10-15(16(21-13)14-6-4-3-5-7-14)17(24)23-9-8-19(12-23)11-22(2)18(25)26-19/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: YBTAWLKBGGMOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3605956
• LogD (pH = 7.4): 1.3607548
• Log P: 1.3607569
• 摩尔折射率: 95.3838 cm^3
• 极化性: 37.43126 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.93
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2