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

• ChemBase编号: 614441
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-21(10-11-24)12-17-13-23(14-18(17)15-25)20(26)16-4-6-19(7-5-16)22-8-2-3-9-22/h4-7,17-18,24-25H,2-3,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XZJATCSZRAMBDZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.055924
• LogD (pH = 7.4): -1.4557269
• Log P: 0.14922343
• 摩尔折射率: 105.0625 cm^3
• 极化性: 39.55104 Å^3
• 极化表面积: 67.25 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: -0.49
• LOG S: -2.73
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7