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

• ChemBase编号: 367170
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2c(c(ccc2)C)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)c1cccc(c1O)C
• InChI: InChI=1S/C20H30N2O4/c1-13-5-4-6-18(19(13)24)20(25)22-10-16(17(11-22)12-23)9-21-7-14(2)26-15(3)8-21/h4-6,14-17,23-24H,7-12H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: WCDKHBVADIKKGG-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.613229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41365793
• LogD (pH = 7.4): 1.2726651
• Log P: 1.5072181
• 摩尔折射率: 101.7348 cm^3
• 极化性: 39.023514 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: 0.45
• LOG S: -1.65
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4