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

• ChemBase编号: 628725
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2CC(CC2)(c2ccccc2)O)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1cccc(c1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-23-20-10-5-11-21(20)25-22(26-23)18-7-4-6-17(14-18)15-27-13-12-24(29,16-27)19-8-2-1-3-9-19/h1-4,6-9,14,29H,5,10-13,15-16H2,(H,25,26,28)
• InChIKey: XXBZCMOBBQYRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.264176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29009366
• LogD (pH = 7.4): 1.3443308
• Log P: 2.3603215
• 摩尔折射率: 114.822 cm^3
• 极化性: 43.657925 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.83
• LOG S: -4.44
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4