(3S,4R)-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 318343
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H19N3O3S/c1-11-15(25-18-19-7-8-21(11)18)16(22)20-9-13(14(10-20)17(23)24)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: INSMEPYANSJRDK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7755575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5908021
• LogD (pH = 7.4): -2.120352
• Log P: -0.10694791
• 摩尔折射率: 98.0511 cm^3
• 极化性: 36.709316 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3