(3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 331121
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O3/c19-12-6-20-18-21-15(10-23(18)7-12)16(24)22-8-13(14(9-22)17(25)26)11-4-2-1-3-5-11/h1-7,10,13-14H,8-9H2,(H,25,26)/t13-,14+/m0/s1
• InChIKey: IFXHWDPTHNKVSH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.7416549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38076487
• LogD (pH = 7.4): -1.9100655
• Log P: 1.3784086
• 摩尔折射率: 96.2877 cm^3
• 极化性: 35.816956 Å^3
• 极化表面积: 87.8 Å^2