[(3R,4R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 568927
• 分子式: C16H24ClFN2O
• 平均质量: 314.8259632
• 单一同位素质量: 314.1561193
• SMILES: c1(c(c(ccc1F)C)Cl)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H24ClFN2O/c1-11-4-5-15(18)14(16(11)17)9-20-7-12(6-19(2)3)13(8-20)10-21/h4-5,12-13,21H,6-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: MBTBDUPGISAANU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-4-[(dimethylamino)methyl]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): -2.0022016
• LogD (pH = 7.4): -0.0071251444
• Log P: 2.2290564
• 摩尔折射率: 86.5339 cm^3
• 极化性: 33.14347 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: 1.55
• LOG S: -1.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5