7-[(2S)-2-methoxy-2-phenylacetyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 715764
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@H](c1ccccc1)OC)CC2
• Canonical SMILES: CO[C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-19(15-8-4-2-5-9-15)22(27)25-13-12-17-18(14-25)23-20(24-21(17)26)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H,23,24,26)/t19-/m0/s1
• InChIKey: LYHASDYDWYTOMS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-methoxy-2-phenylacetyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-methoxy-2-phenylacetyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2S)-2-methoxy-2-phenylacetyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1200957
• LogD (pH = 7.4): 2.1108174
• Log P: 2.1202195
• 摩尔折射率: 106.8178 cm^3
• 极化性: 40.45657 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4