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

• ChemBase编号: 646876
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccnc1OC)CC
• InChI: InChI=1S/C17H27N3O4/c1-3-19(7-8-21)9-13-10-20(11-14(13)12-22)17(23)15-5-4-6-18-16(15)24-2/h4-6,13-14,21-22H,3,7-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: PTVXZCHVMKYDKQ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.105262
• LogD (pH = 7.4): -2.6605864
• Log P: -0.7886961
• 摩尔折射率: 92.4613 cm^3
• 极化性: 35.27586 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.4
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 8