(3S,4S)-4-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 604183
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(c(s1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C14H20N2O2S/c1-8-9(2)19-13(15-8)7-16-5-11(10-3-4-10)12(6-16)14(17)18/h10-12H,3-7H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: KCEVXAZYAKNELP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8306093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88966835
• LogD (pH = 7.4): -0.89268345
• Log P: -0.884751
• 摩尔折射率: 74.2298 cm^3
• 极化性: 28.811523 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.89
• LOG S: -5.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4