2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 557279
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3O2S/c1-10-14(21-11(2)16-10)5-15(20)18-7-12(6-17(3)4)13(8-18)9-19/h12-13,19H,5-9H2,1-4H3/t12-,13-/m1/s1
• InChIKey: IUPJCBORSKUQDO-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9440095
• LogD (pH = 7.4): -2.4594188
• Log P: -0.6486834
• 摩尔折射率: 84.8767 cm^3
• 极化性: 32.688293 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5