[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 380031
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](C1)CO)CN(CC)C)c1c(F)cccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(o1)c1ccccc1F)C
• InChI: InChI=1S/C20H27FN2O2/c1-3-22(2)10-15-11-23(12-16(15)14-24)13-17-8-9-20(25-17)18-6-4-5-7-19(18)21/h4-9,15-16,24H,3,10-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CBBIZKBUGGZZKV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2052267
• LogD (pH = 7.4): -0.7140132
• Log P: 2.0958714
• 摩尔折射率: 98.8411 cm^3
• 极化性: 39.15696 Å^3
• 极化表面积: 39.85 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: 2.99
• LOG S: -3.27
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7