(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 635564
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-15(10-14-8-5-9-18(14)22-19)20(24)23-11-16(17(12-23)21(25)26)13-6-3-2-4-7-13/h2-4,6-7,10,16-17H,5,8-9,11-12H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: QWDMKFIOWSEDAE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.839943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94171065
• LogD (pH = 7.4): -0.6120554
• Log P: 2.432455
• 摩尔折射率: 100.2005 cm^3
• 极化性: 38.03633 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4