2-({[(3R,4R)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 651147
• 分子式: C16H26ClN3O3
• 平均质量: 343.84894
• 单一同位素质量: 343.16626939
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)n(cc(c1)Cl)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(cn1C)Cl)CC
• InChI: InChI=1S/C16H26ClN3O3/c1-3-19(4-5-21)7-12-8-20(9-13(12)11-22)16(23)15-6-14(17)10-18(15)2/h6,10,12-13,21-22H,3-5,7-9,11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: YDBCGHURLVDMOX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• 摩尔折射率: 92.1793 cm^3
• 极化性: 35.02292 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4967058
• LogD (pH = 7.4): -2.052093
• Log P: -0.18020396

Provided by Chembridge

• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.12