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

• ChemBase编号: 761026
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)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(c(c1)OC)O
• InChI: InChI=1S/C20H30N2O5/c1-13-7-21(8-14(2)27-13)9-16-10-22(11-17(16)12-23)20(25)15-4-5-18(24)19(6-15)26-3/h4-6,13-14,16-17,23-24H,7-12H2,1-3H3/t13-,14+,16-,17-/m1/s1
• InChIKey: LVXBUXSQLOLRFH-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]-2-methoxyphenol
• IUPAC传统名: 4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenol
• 别名: 4-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.975132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7590945
• LogD (pH = 7.4): -0.050090328
• Log P: 0.23526049
• 摩尔折射率: 103.1568 cm^3
• 极化性: 39.795162 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5