[(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 422214
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C17H24F2N2O3/c1-3-20(2)8-13-9-21(10-14(13)11-22)16(23)12-5-4-6-15(7-12)24-17(18)19/h4-7,13-14,17,22H,3,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OVMWHQITRKHIMA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(difluoromethoxy)benzoyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[3-(difluoromethoxy)benzoyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9283551
• LogD (pH = 7.4): -0.62714267
• Log P: 1.4513791
• 摩尔折射率: 88.0213 cm^3
• 极化性: 33.172874 Å^3
• 极化表面积: 53.01 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: 0.67
• LOG S: -2.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7