2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 603368
• 分子式: C14H20Cl2N2O2
• 平均质量: 319.2268
• 单一同位素质量: 318.09018325
• SMILES: c1(CN2C[C@@H](C[C@H]2CO)N(C)C)c(c(ccc1Cl)O)Cl
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(Cl)ccc(c1Cl)O)N(C)C
• InChI: InChI=1S/C14H20Cl2N2O2/c1-17(2)9-5-10(8-19)18(6-9)7-11-12(15)3-4-13(20)14(11)16/h3-4,9-10,19-20H,5-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: NPMLCJZNUULCRP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.3667636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7929081
• LogD (pH = 7.4): 0.6562838
• Log P: 0.831094
• 摩尔折射率: 82.7394 cm^3
• 极化性: 32.395466 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.08
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4