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

• ChemBase编号: 335800
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)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)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H31N3O4/c1-4-22-6-5-16(7-19(22)25)20(26)23-11-17(18(12-23)13-24)10-21-8-14(2)27-15(3)9-21/h5-7,14-15,17-18,24H,4,8-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: PYHMXKVQQZOSCZ-CYGHRXIMSA-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]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.939955
• LogD (pH = 7.4): -1.2080663
• Log P: -0.6582952
• 摩尔折射率: 105.0883 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5