(3S,4S)-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 779233
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)Cn2c(ncc2)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccnc1C)C
• InChI: InChI=1S/C14H21N3O3/c1-9(2)11-6-17(7-12(11)14(19)20)13(18)8-16-5-4-15-10(16)3/h4-5,9,11-12H,6-8H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: DWZRXSRDGWUVBF-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3302894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0823395
• LogD (pH = 7.4): -1.4543921
• Log P: -1.1091213
• 摩尔折射率: 73.2985 cm^3
• 极化性: 28.367592 Å^3
• 极化表面积: 75.43 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: 0.49
• LOG S: -1.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4