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

• ChemBase编号: 706138
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccnc(c1)OC)C
• InChI: InChI=1S/C16H25N3O4/c1-18(5-6-20)8-13-9-19(10-14(13)11-21)16(22)12-3-4-17-15(7-12)23-2/h3-4,7,13-14,20-21H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: FSRANIWXVZOLMJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.345084
• LogD (pH = 7.4): -2.7503839
• Log P: -1.1455041
• 摩尔折射率: 87.7127 cm^3
• 极化性: 33.439922 Å^3
• 极化表面积: 86.13 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.01
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 7