2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 575970
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)25-15-9-21(8-14(15)22)17-19-6-4-12(20-17)13-7-11(16(23)24)3-5-18-13/h3-7,10,14-15,22H,8-9H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
• InChIKey: ZZPIVQQVBPBBGN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.2280606
• LogD (pH = 7.4): -1.6675446
• Log P: 1.4099072
• 摩尔折射率: 90.463 cm^3
• 极化性: 35.56553 Å^3
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6409483
• 质子受体: 8
• 质子供体: 2