methyl (2S,4S)-1-methyl-4-[4-(propan-2-yl)-1,3-thiazole-2-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 441651
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)scc1C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C14H21N3O3S/c1-8(2)10-7-21-13(16-10)12(18)15-9-5-11(14(19)20-4)17(3)6-9/h7-9,11H,5-6H2,1-4H3,(H,15,18)/t9-,11-/m0/s1
• InChIKey: MBGKJRIRBRXLDD-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.473962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0726414
• LogD (pH = 7.4): 1.2585007
• Log P: 1.2614722
• 摩尔折射率: 79.6963 cm^3
• 极化性: 30.93545 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: 2.11
• LOG S: -3.28
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5