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

• ChemBase编号: 427725
• 分子式: C19H28N2O6
• 平均质量: 380.43542
• 单一同位素质量: 380.19473663
• SMILES: N1(C(=O)c2cc(=O)c(co2)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)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C19H28N2O6/c1-12-5-20(6-13(2)27-12)7-14-8-21(9-15(14)10-22)19(24)17-4-16(23)18(25-3)11-26-17/h4,11-15,22H,5-10H2,1-3H3/t12-,13+,14-,15-/m1/s1
• InChIKey: MMIJEANAOXQSSM-LXTVHRRPSA-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]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2173982
• LogD (pH = 7.4): -0.7843946
• Log P: -0.6058859
• 摩尔折射率: 101.3579 cm^3
• 极化性: 38.634968 Å^3
• 极化表面积: 88.54 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: 7
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.86
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 5