2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 782515
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: N1(C(=O)Cc2sc(nc2C)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)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H31N3O3S/c1-12-6-21(7-13(2)25-12)8-16-9-22(10-17(16)11-23)19(24)5-18-14(3)20-15(4)26-18/h12-13,16-17,23H,5-11H2,1-4H3/t12-,13+,16-,17-/m1/s1
• InChIKey: VPSUESHLCUVEOC-DLTLXFJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.289053
• LogD (pH = 7.4): -0.5622059
• Log P: -0.034033805
• 摩尔折射率: 102.7888 cm^3
• 极化性: 40.02742 Å^3
• 极化表面积: 65.9 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: 0.33
• LOG S: -3.57
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5