[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 692646
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H27N5O3/c1-11-4-22(5-12(2)25-11)6-14-7-23(8-15(14)9-24)17-16-13(3)21-26-18(16)20-10-19-17/h10-12,14-15,24H,4-9H2,1-3H3/t11-,12+,14-,15-/m1/s1
• InChIKey: IVOBVOIFVUYEDC-AYRXBEOTSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0456188
• LogD (pH = 7.4): -0.29755503
• Log P: 0.30338782
• 摩尔折射率: 99.5611 cm^3
• 极化性: 37.800095 Å^3
• 极化表面积: 87.75 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: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -0.33
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 4