methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 730986
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(sc(nc1C)C)CC(=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)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H21N3O3S/c1-8-12(21-9(2)15-8)6-13(18)16-10-5-11(14(19)20-4)17(3)7-10/h10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: ANRARICITSRDLO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.161155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6869803
• LogD (pH = 7.4): -0.13816999
• Log P: -0.123925306
• 摩尔折射率: 79.2939 cm^3
• 极化性: 31.043167 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: 0.51
• LOG S: -1.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5