(3S,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 336116
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C12H17N3O4S/c1-14-6-11(13-7-14)20(18,19)15-4-9(8-2-3-8)10(5-15)12(16)17/h6-10H,2-5H2,1H3,(H,16,17)/t9-,10+/m0/s1
• InChIKey: QHSQBDWWCZMFGQ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-methylimidazol-4-ylsulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.687834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7815228
• LogD (pH = 7.4): -3.2094777
• Log P: -0.1702053
• 摩尔折射率: 71.6202 cm^3
• 极化性: 28.141243 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.64
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3