[(3R,4R)-1-(5-chloropyridine-3-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 553877
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-12-6-21(7-13(2)25-12)8-15-9-22(10-16(15)11-23)18(24)14-3-17(19)5-20-4-14/h3-5,12-13,15-16,23H,6-11H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: UTBMWHODTRLMID-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloropyridine-3-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloropyridine-3-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(5-chloropyridin-3-yl)carbonyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8687183
• LogD (pH = 7.4): -0.15927917
• Log P: 0.32650596
• 摩尔折射率: 97.3606 cm^3
• 极化性: 37.67527 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.07
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4