[(3R,4R)-1-(5-methoxypyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 787217
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(c2ncc(cn2)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1cnc(nc1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-21-14-6-16-15(17-7-14)19-9-12(13(10-19)11-20)8-18-2-4-22-5-3-18/h6-7,12-13,20H,2-5,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: YAHJUPADOCNONZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methoxypyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methoxypyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-methoxy-2-pyrimidinyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0722895
• LogD (pH = 7.4): -0.6553415
• Log P: -0.4853605
• 摩尔折射率: 84.5054 cm^3
• 极化性: 32.033092 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.52
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5