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

• ChemBase编号: 741432
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H27N5O2/c1-13-16-17(19-12-20-18(16)25-21-13)23-9-14(15(10-23)11-24)8-22-6-4-2-3-5-7-22/h12,14-15,24H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: HYCFQSDSLLDZNC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-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): -2.4684563
• LogD (pH = 7.4): -1.4760594
• Log P: 0.98367304
• 摩尔折射率: 98.392 cm^3
• 极化性: 37.086033 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: 0.65
• LOG S: -1.27
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4