2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 579465
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2C(CC2)c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C23H22FN3O/c24-18-9-7-16(8-10-18)21-11-12-27(21)14-15-3-1-4-17(13-15)22-25-20-6-2-5-19(20)23(28)26-22/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2,(H,25,26,28)
• InChIKey: WNWXCXCRVCQFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.026792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8695804
• LogD (pH = 7.4): 3.451587
• Log P: 3.627435
• 摩尔折射率: 108.8565 cm^3
• 极化性: 40.84113 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4