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

• ChemBase编号: 500038
• 分子式: C14H21FN4O2
• 平均质量: 296.3405432
• 单一同位素质量: 296.16485415
• SMILES: N1(c2ncc(cn2)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncc(cn1)F
• InChI: InChI=1S/C14H21FN4O2/c15-13-5-16-14(17-6-13)19-8-11(12(9-19)10-20)7-18-1-3-21-4-2-18/h5-6,11-12,20H,1-4,7-10H2/t11-,12-/m1/s1
• InChIKey: ZJQBXJPXXLDPQT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoropyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoropyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-fluoro-2-pyrimidinyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]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): -1.759542
• LogD (pH = 7.4): -0.3509313
• Log P: -0.1849873
• 摩尔折射率: 78.2586 cm^3
• 极化性: 29.221247 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: 0.12
• LOG S: -0.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4