(2S,4S)-4-amino-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 687650
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(C(=O)N2[C@H](C(=O)O)C[C@@H](C2)N)sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1C[C@H](C[C@H]1C(=O)O)N)C
• InChI: InChI=1S/C13H19N3O3S/c1-6(2)11-15-7(3)10(20-11)12(17)16-5-8(14)4-9(16)13(18)19/h6,8-9H,4-5,14H2,1-3H3,(H,18,19)/t8-,9-/m0/s1
• InChIKey: ROOHHKUIADZENJ-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.6833792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8663658
• LogD (pH = 7.4): -1.865197
• Log P: -1.8627231
• 摩尔折射率: 74.5022 cm^3
• 极化性: 28.78937 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.03
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3