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

• ChemBase编号: 335612
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(sc1)CC)C(C)C)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H22N2O2S/c1-4-13-15-10(8-19-13)5-16-6-11(9(2)3)12(7-16)14(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: DASNZHQGPQNDFW-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.664756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36202967
• LogD (pH = 7.4): -0.3860097
• Log P: -0.35928223
• 摩尔折射率: 75.6026 cm^3
• 极化性: 29.607222 Å^3

Provided by Chembridge

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.2