[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 698774
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(cc(c1)C)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C16H25FN2O/c1-12-4-13(6-16(17)5-12)7-19-9-14(8-18(2)3)15(10-19)11-20/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: DGRPCLUZKQLHNZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-fluoro-5-methylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.415749
• LogD (pH = 7.4): -0.8448587
• Log P: 1.6250118
• 摩尔折射率: 81.7291 cm^3
• 极化性: 31.255363 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5