2-({[(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 704589
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(ccc1Cl)n1cccn1)C
• InChI: InChI=1S/C19H25ClN4O3/c1-22(7-8-25)10-14-11-23(12-15(14)13-26)19(27)17-9-16(3-4-18(17)20)24-6-2-5-21-24/h2-6,9,14-15,25-26H,7-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: VBNLPBTVSUKYQT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(hydroxymethyl)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): -2.8743665
• LogD (pH = 7.4): -1.2796348
• Log P: 0.3252453
• 摩尔折射率: 106.2594 cm^3
• 极化性: 40.74942 Å^3
• 极化表面积: 81.83 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.38
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7