2-({[(3R,4R)-1-(5,6-dimethylpyridine-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 706252
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(c(c1)C)C)CC
• InChI: InChI=1S/C18H29N3O3/c1-4-20(5-6-22)9-16-10-21(11-17(16)12-23)18(24)15-7-13(2)14(3)19-8-15/h7-8,16-17,22-23H,4-6,9-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VJUJNAGQOPBTMN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5,6-dimethylpyridine-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5,6-dimethylpyridine-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5,6-dimethylpyridin-3-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9725099
• LogD (pH = 7.4): -2.4536214
• Log P: -0.5806908
• 摩尔折射率: 95.3173 cm^3
• 极化性: 36.256527 Å^3
• 极化表面积: 76.9 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: -0.71
• LOG S: -2.35
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7