[(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 486536
• 分子式: C17H26ClFN2O2
• 平均质量: 344.8519432
• 单一同位素质量: 344.16668398
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc(F)c(c(c1)Cl)OC)C
• InChI: InChI=1S/C17H26ClFN2O2/c1-4-20(2)8-13-9-21(10-14(13)11-22)7-12-5-15(18)17(23-3)16(19)6-12/h5-6,13-14,22H,4,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: VXLSQYTWNKREGD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1854916
• LogD (pH = 7.4): -0.56064606
• Log P: 1.9147718
• 摩尔折射率: 92.7045 cm^3
• 极化性: 35.772102 Å^3
• 极化表面积: 35.94 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: 1.43
• LOG S: -1.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7