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

• ChemBase编号: 534411
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CC(c1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H20N2O3S/c1-8(2)13-16-12(7-21-13)14(18)17-5-10(9-3-4-9)11(6-17)15(19)20/h7-11H,3-6H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
• InChIKey: NUBNTXWCXNBACK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-isopropyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.042663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6310341
• LogD (pH = 7.4): -1.0344292
• Log P: 2.0997524
• 摩尔折射率: 78.8542 cm^3
• 极化性: 30.276855 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.01
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4