[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 518833
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H31N3O4/c1-4-26-19-18(6-5-7-21-19)20(25)23-11-16(17(12-23)13-24)10-22-8-14(2)27-15(3)9-22/h5-7,14-17,24H,4,8-13H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: SRNLULCAOPENMN-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6651409
• LogD (pH = 7.4): 0.040185455
• Log P: 0.5160555
• 摩尔折射率: 104.0811 cm^3
• 极化性: 40.132378 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.53
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6