3-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]phenyl}propanoic acid

• ChemBase编号: 624988
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(N2CC(CC2)O)ccnc1c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C17H19N3O3/c21-14-8-10-20(11-14)15-7-9-18-17(19-15)13-4-1-12(2-5-13)3-6-16(22)23/h1-2,4-5,7,9,14,21H,3,6,8,10-11H2,(H,22,23)
• InChIKey: RUFQQYVAKALSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]phenyl}propanoic acid
• IUPAC传统名: 3-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]phenyl}propanoic acid
• 别名: 3-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]phenyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9987452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86917245
• LogD (pH = 7.4): -0.5671015
• Log P: 1.0402495
• 摩尔折射率: 97.643 cm^3
• 极化性: 33.24387 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.42
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5