3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 622172
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(C(=O)CCc2c(onc2C)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)CCc1c(C)onc1C
• InChI: InChI=1S/C20H33N3O4/c1-13-7-22(8-14(2)26-13)9-17-10-23(11-18(17)12-24)20(25)6-5-19-15(3)21-27-16(19)4/h13-14,17-18,24H,5-12H2,1-4H3/t13-,14+,17-,18-/m1/s1
• InChIKey: LGDDYXIMEBJHQO-LTCOOKNTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1928484
• LogD (pH = 7.4): -0.46780443
• Log P: 0.06034465
• 摩尔折射率: 104.5483 cm^3
• 极化性: 40.08348 Å^3
• 极化表面积: 79.04 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: 0.28
• LOG S: -3.52
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6