(3S,4S)-4-(pyridin-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 355142
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C20H21N3O3/c24-19(14-9-13-5-1-2-6-17(13)22-10-14)23-11-15(16(12-23)20(25)26)18-7-3-4-8-21-18/h3-4,7-10,15-16H,1-2,5-6,11-12H2,(H,25,26)/t15-,16-/m1/s1
• InChIKey: GGPKGNDBKLZJFC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4561415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22112809
• LogD (pH = 7.4): -1.6525735
• Log P: 0.114237115
• 摩尔折射率: 95.393 cm^3
• 极化性: 36.454407 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.27
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3