1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 785245
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O4/c1-15-8-22(9-16(2)27-15)10-19-11-23(12-20(19)14-25)21(26)7-17-3-5-18(13-24)6-4-17/h3-6,15-16,19-20,24-25H,7-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
• InChIKey: HXTBHUAEJJWLJU-WOUAJJJCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.864724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1001897
• LogD (pH = 7.4): -0.37519905
• Log P: 0.15294933
• 摩尔折射率: 105.58 cm^3
• 极化性: 41.157356 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.08
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6