(3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 700781
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H15N5O3/c1-9-13-14(18-8-19-15(13)24-20-9)21-6-11(12(7-21)16(22)23)10-3-2-4-17-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: YRKUGKKTTUIBMI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.208793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6073719
• LogD (pH = 7.4): -2.2597256
• Log P: -0.301064
• 摩尔折射率: 85.8148 cm^3
• 极化性: 32.04042 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -0.95
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3