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

• ChemBase编号: 552923
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(cc(cc1)C)OC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1OC)C)C
• InChI: InChI=1S/C18H30N2O3/c1-14-4-5-15(18(8-14)23-3)10-20-11-16(17(12-20)13-22)9-19(2)6-7-21/h4-5,8,16-17,21-22H,6-7,9-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: FCAAMCRMFRXRSG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3665705
• LogD (pH = 7.4): -1.6890936
• Log P: 0.63453656
• 摩尔折射率: 94.2682 cm^3
• 极化性: 36.58507 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.29
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8