(3S,4S)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 406750
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O3S/c1-9(2)10-5-18(6-11(10)15(20)21)14(19)12-8-22-13(16-12)7-17(3)4/h8-11H,5-7H2,1-4H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: BHHJWHYUIHLOOZ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8012938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1035721
• LogD (pH = 7.4): -1.9916697
• Log P: -1.0713603
• 摩尔折射率: 84.884 cm^3
• 极化性: 32.595104 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.12
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5