(3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 609183
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-10-5-3-4-6-11(10)12-7-20(8-13(12)16(22)23)15(21)14-9-24-17(18-2)19-14/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,19)(H,22,23)/t12-,13+/m0/s1
• InChIKey: VCBGIEMTXAYBSG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.317256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0608139
• LogD (pH = 7.4): -0.6810523
• Log P: 2.269557
• 摩尔折射率: 92.668 cm^3
• 极化性: 34.341515 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.74
• LOG S: -2.35
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4