(3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 525142
• 分子式: C13H20N2O5S
• 平均质量: 316.3733
• 单一同位素质量: 316.10929275
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C13H20N2O5S/c1-7(2)10-5-15(6-11(10)13(16)17)21(18,19)12-8(3)14-20-9(12)4/h7,10-11H,5-6H2,1-4H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: TZRQEGFSPVXXKV-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9759493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9295862
• LogD (pH = 7.4): -2.569652
• Log P: 0.6031156
• 摩尔折射率: 76.4406 cm^3
• 极化性: 29.81773 Å^3
• 极化表面积: 100.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.23
• 极化表面积: 100.71 Å^2