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

• ChemBase编号: 349366
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)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)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C20H33N3O4/c1-14-7-22(8-15(2)26-14)9-16-10-23(11-17(16)13-24)20(25)19-6-5-18(27-19)12-21(3)4/h5-6,14-17,24H,7-13H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: ZPLIXRWKFVOMLO-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3333445
• LogD (pH = 7.4): -0.9794367
• Log P: -0.13822176
• 摩尔折射率: 105.5238 cm^3
• 极化性: 40.5822 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.04
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6