2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 552356
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)c1nc(COc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C22H23N3O3/c26-19-9-10-25(14-19)13-16-5-4-6-17(11-16)22-23-18(12-21(27)24-22)15-28-20-7-2-1-3-8-20/h1-8,11-12,19,26H,9-10,13-15H2,(H,23,24,27)/t19-/m0/s1
• InChIKey: BATSYTDNJWYWSQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(phenoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(phenoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76772666
• LogD (pH = 7.4): 0.9880502
• Log P: 1.7068945
• 摩尔折射率: 109.0445 cm^3
• 极化性: 41.37907 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.41
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6