(3S,4S)-4-cyclopropyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 590082
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C15H20N2O3S/c1-9-13(21-8-16-9)4-5-14(18)17-6-11(10-2-3-10)12(7-17)15(19)20/h8,10-12H,2-7H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: GVSGFAWDFGXYHR-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3778634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13584758
• LogD (pH = 7.4): -1.8841625
• Log P: 0.9213552
• 摩尔折射率: 78.7661 cm^3
• 极化性: 30.466276 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.38
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5