[(3R,4R)-4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 768592
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H21N5O2/c1-9-12-13(15-8-16-14(12)21-17-9)19-5-10(4-18(2)3)11(6-19)7-20/h8,10-11,20H,4-7H2,1-3H3/t10-,11-/m1/s1
• InChIKey: BJKKMFQEADXPKN-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6437993
• LogD (pH = 7.4): -2.2184427
• Log P: -0.31126177
• 摩尔折射率: 81.649 cm^3
• 极化性: 30.46106 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: 0.54
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4