(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 504769
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)N
• InChI: InChI=1S/C16H18N4O3S/c1-2-12-13(24-16(17)19-12)14(21)20-7-10(11(8-20)15(22)23)9-3-5-18-6-4-9/h3-6,10-11H,2,7-8H2,1H3,(H2,17,19)(H,22,23)/t10-,11+/m0/s1
• InChIKey: IZDJHLDTKRHXBQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2204647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48392415
• LogD (pH = 7.4): -2.1167915
• Log P: -0.2075773
• 摩尔折射率: 89.351 cm^3
• 极化性: 33.48494 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.39
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4