methyl (2S,4S)-4-(2-benzyl-1,3-thiazole-4-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 344609
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-21-10-13(9-15(21)18(23)24-2)19-17(22)14-11-25-16(20-14)8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: XYQQWEHVOXORDX-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-benzyl-1,3-thiazole-4-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-benzyl-1,3-thiazole-4-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2-benzyl-1,3-thiazol-4-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.65165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5186955
• LogD (pH = 7.4): 1.8460143
• Log P: 1.8522899
• 摩尔折射率: 95.2168 cm^3
• 极化性: 36.79439 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6