2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 639596
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(Cc2c3c(ccc2C)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C21H30N2O2/c1-16-7-8-17-5-3-4-6-20(17)21(16)14-23-12-18(19(13-23)15-25)11-22(2)9-10-24/h3-8,18-19,24-25H,9-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SEASIHAWRMKMGF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.1961565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8869402
• LogD (pH = 7.4): -1.5737357
• Log P: 1.7816846
• 摩尔折射率: 104.2552 cm^3
• 极化性: 41.629063 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.18
• LOG S: -2.55
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7