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

• ChemBase编号: 752660
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N5O4/c24-16-11-23(10-15(16)22-5-7-27-8-6-22)18-20-4-2-13(21-18)14-9-12(17(25)26)1-3-19-14/h1-4,9,15-16,24H,5-8,10-11H2,(H,25,26)/t15-,16-/m0/s1
• InChIKey: UDUSZCGNGQAABA-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.590912
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.7493198
• LogD (pH = 7.4): -2.4949448
• Log P: -1.7246273
• 摩尔折射率: 97.3457 cm^3
• 极化性: 38.210518 Å^3
• 极化表面积: 111.91 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: 8
• 质子供体: 2
• Log P: -0.09
• LOG S: -1.83
• 极化表面积: 111.91 Å^2
• 可自由旋转的化学键: 4