[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 461603
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncccn1
• InChI: InChI=1S/C14H22N4O2/c19-11-13-10-18(14-15-2-1-3-16-14)9-12(13)8-17-4-6-20-7-5-17/h1-3,12-13,19H,4-11H2/t12-,13-/m1/s1
• InChIKey: GNMZVFAMGYJZJS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8970671
• LogD (pH = 7.4): -0.49148932
• Log P: -0.32768923
• 摩尔折射率: 78.0422 cm^3
• 极化性: 29.492104 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: 0.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4