3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 711583
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H31N3O4/c1-12-5-18(19(25)21-15(12)4)20(26)23-9-16(17(10-23)11-24)8-22-6-13(2)27-14(3)7-22/h5,13-14,16-17,24H,6-11H2,1-4H3,(H,21,25)/t13-,14+,16-,17-/m1/s1
• InChIKey: UUIUFMSQJIZTCN-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9228046
• LogD (pH = 7.4): -1.1910107
• Log P: -0.641156
• 摩尔折射率: 105.6192 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 82.11 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: -0.75
• LOG S: -2.62
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4