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

• ChemBase编号: 845111
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2cc(ccc2)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)COc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O4/c1-15-5-4-6-20(7-15)26-14-21(25)23-11-18(19(12-23)13-24)10-22-8-16(2)27-17(3)9-22/h4-7,16-19,24H,8-14H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: HNQSSPDAGMNSOQ-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]-2-(3-methylphenoxy)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-(3-methylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methylphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 极化性: 41.14607 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.388468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1368544
• LogD (pH = 7.4): 0.58813614
• Log P: 1.1162843
• 摩尔折射率: 105.0455 cm^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.87