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

• ChemBase编号: 847807
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-22(9-10-24)11-15-12-23(13-16(15)14-25)19(26)20(7-2-8-20)17-3-5-18(21)6-4-17/h3-6,15-16,24-25H,2,7-14H2,1H3/t15-,16-/m1/s1
• InChIKey: NPFNUFJCCAZBJV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9001232
• LogD (pH = 7.4): -0.3054514
• Log P: 1.2994355
• 摩尔折射率: 103.8234 cm^3
• 极化性: 40.500053 Å^3
• 极化表面积: 64.01 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: 1.44
• LOG S: -3.21
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7