[(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 505183
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCOCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-2-14-20-15-16(18-11-19-17(15)25-14)22-8-12(13(9-22)10-23)7-21-3-5-24-6-4-21/h11-13,23H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: IEPWLKJJMDXKKD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.607181
• LogD (pH = 7.4): -0.099372484
• Log P: 0.12566449
• 摩尔折射率: 94.095 cm^3
• 极化性: 35.96374 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.3
• LOG S: 0.38
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 5