methyl (2S,4S)-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 343859
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C14H21N3O3S/c1-9-12(21-8-15-9)4-5-13(18)16-10-6-11(14(19)20-3)17(2)7-10/h8,10-11H,4-7H2,1-3H3,(H,16,18)/t10-,11-/m0/s1
• InChIKey: NFCATKTZBYKCQA-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40487656
• LogD (pH = 7.4): 0.18145639
• Log P: 0.19757864
• 摩尔折射率: 79.6082 cm^3
• 极化性: 31.12119 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: 0.39
• LOG S: -1.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6