(3S,4S)-4-cyclopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 457975
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O3S/c1-8-15-10(7-20-8)4-13(17)16-5-11(9-2-3-9)12(6-16)14(18)19/h7,9,11-12H,2-6H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: JTLKDLARUGUDFC-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3754597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3915098
• LogD (pH = 7.4): -2.125532
• Log P: 0.5857205
• 摩尔折射率: 73.7042 cm^3
• 极化性: 28.640589 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: 0.78
• LOG S: -2.01
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4