2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 406872
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(c2c(n1)cc(C(=O)O)cn2)CC)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CCn1c(nc2c1ncc(c2)C(=O)O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-17-16(8-13(9-21-17)18(25)26)22-19(24)23-10-14(15(20)11-23)12-6-4-3-5-7-12/h3-9,14-15H,2,10-11,20H2,1H3,(H,25,26)/t14-,15+/m1/s1
• InChIKey: IWISQTKVPGEZFM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethylimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.807061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06580483
• LogD (pH = 7.4): -0.0612075
• Log P: -0.059753373
• 摩尔折射率: 98.5954 cm^3
• 极化性: 37.836304 Å^3

Provided by Chembridge

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.88