1-(6-fluoropyridin-3-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 616149
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C14H19FN4O2/c15-13-4-3-10(7-16-13)17-14(20)18-11-8-21-9-12(11)19-5-1-2-6-19/h3-4,7,11-12H,1-2,5-6,8-9H2,(H2,17,18,20)/t11-,12-/m0/s1
• InChIKey: YQRIMZYIGVKQEF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.337427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.68903
• LogD (pH = 7.4): 0.0710314
• Log P: 0.74552256
• 摩尔折射率: 77.5436 cm^3
• 极化性: 28.840809 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.97
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3