4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 653699
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2ccc(cc2)O)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(cc1)O
• InChI: InChI=1S/C19H28N2O4/c1-13-7-20(8-14(2)25-13)9-16-10-21(11-17(16)12-22)19(24)15-3-5-18(23)6-4-15/h3-6,13-14,16-17,22-23H,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: IDHSXASKDUHHRZ-YALNPMBYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.541982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6075914
• LogD (pH = 7.4): 0.08061763
• Log P: 0.3113993
• 摩尔折射率: 96.6936 cm^3
• 极化性: 37.258278 Å^3
• 极化表面积: 73.24 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: 2
• Log P: -0.38
• LOG S: -2.15
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4