[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 842168
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCOCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H31FN2O3/c1-3-23(2)12-16-13-24(14-17(16)15-25)20(26)21(8-10-27-11-9-21)18-4-6-19(22)7-5-18/h4-7,16-17,25H,3,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NBXKZMLMQWOEBE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(4-fluorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2980926
• LogD (pH = 7.4): -0.99688554
• Log P: 1.0816436
• 摩尔折射率: 104.4418 cm^3
• 极化性: 40.209404 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6