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

• ChemBase编号: 833106
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N2O3/c1-15-3-5-18(6-4-15)20(7-8-20)19(25)22-12-16(17(13-22)14-24)11-21(2)9-10-23/h3-6,16-17,23-24H,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DADALNUYTFNEOZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[[((3R*,4R*)-4-(hydroxymethyl)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)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): -2.435315
• LogD (pH = 7.4): -0.84064335
• Log P: 0.76424354
• 摩尔折射率: 99.4588 cm^3
• 极化性: 38.5461 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: 0.74
• LOG S: -2.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7