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

• ChemBase编号: 445568
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCOc2ccccc2)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)CCOc1ccccc1
• InChI: InChI=1S/C21H32N2O4/c1-16-10-22(11-17(2)27-16)12-18-13-23(14-19(18)15-24)21(25)8-9-26-20-6-4-3-5-7-20/h3-7,16-19,24H,8-15H2,1-2H3/t16-,17+,18-,19-/m1/s1
• InChIKey: WOHBZVSBEPFUQH-FCGDIQPGSA-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-phenoxypropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4132636
• LogD (pH = 7.4): 0.31172717
• Log P: 0.8398756
• 摩尔折射率: 104.7037 cm^3
• 极化性: 41.222786 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.19
• LOG S: -2.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7