[(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 381245
• 分子式: C15H24FN3O2
• 平均质量: 297.3683632
• 单一同位素质量: 297.18525524
• SMILES: N1(c2ncc(cc2)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ccc(cn1)F)C
• InChI: InChI=1S/C15H24FN3O2/c1-18(5-6-21-2)8-12-9-19(10-13(12)11-20)15-4-3-14(16)7-17-15/h3-4,7,12-13,20H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: IHCMIRBTJQKHKX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-fluoropyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6164036
• LogD (pH = 7.4): -1.035036
• Log P: 0.60804707
• 摩尔折射率: 81.7739 cm^3
• 极化性: 30.784521 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: 0.45
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7