methyl (2S,4R)-1-methyl-4-(2-methyl-4-phenyl-1,3-thiazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 366751
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(c(nc(s1)C)c1ccccc1)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)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-19-15(12-7-5-4-6-8-12)16(25-11)17(22)20-13-9-14(18(23)24-3)21(2)10-13/h4-8,13-14H,9-10H2,1-3H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: QVIUFGPQDMPMSB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(2-methyl-4-phenyl-1,3-thiazole-5-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(2-methyl-4-phenyl-1,3-thiazole-5-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.350644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5041617
• LogD (pH = 7.4): 1.7923669
• Log P: 1.7976148
• 摩尔折射率: 95.4152 cm^3
• 极化性: 38.122158 Å^3
• 极化表面积: 71.53 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: 2.47
• LOG S: -3.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5