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

• ChemBase编号: 857368
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)c2ccc(cc2)C)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)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-3-5-14(6-4-13)17(22)19-10-15(16(11-19)12-21)9-18(2)7-8-20/h3-6,15-16,20-21H,7-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZZYGMUHGWUDDCZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0507512
• LogD (pH = 7.4): -1.4560759
• Log P: 0.14880349
• 摩尔折射率: 88.1341 cm^3
• 极化性: 33.537758 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6