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

• ChemBase编号: 828289
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@@H]1CC(CN1)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C18H18F2N4O2/c19-18(20)8-13(21-10-18)17(26)24-7-6-12-14(9-24)22-15(23-16(12)25)11-4-2-1-3-5-11/h1-5,13,21H,6-10H2,(H,22,23,25)/t13-/m0/s1
• InChIKey: SRPLIYUSKROPGI-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.509792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11085089
• LogD (pH = 7.4): 0.80361056
• Log P: 0.8777394
• 摩尔折射率: 91.0369 cm^3
• 极化性: 34.170723 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.3
• LOG S: -2.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2