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

• ChemBase编号: 836017
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)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)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H28N2O5/c1-12-4-17(23)5-18(26-12)19(24)21-9-15(16(10-21)11-22)8-20-6-13(2)25-14(3)7-20/h4-5,13-16,22H,6-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: ICNXUWXNDNVABV-QKPAOTATSA-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]-6-methyl-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]-6-methylpyran-4-one
• 别名: 2-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8813288
• LogD (pH = 7.4): -0.44832498
• Log P: -0.26981625
• 摩尔折射率: 100.4584 cm^3
• 极化性: 37.90865 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.24
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4