(2S)-1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 698079
• 分子式: C14H15ClN2O3
• 平均质量: 294.7335
• 单一同位素质量: 294.07712003
• SMILES: c1(C(=O)N2[C@H](C(=O)O)CCC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C14H15ClN2O3/c15-12-9(7-8-3-1-4-10(8)16-12)13(18)17-6-2-5-11(17)14(19)20/h7,11H,1-6H2,(H,19,20)/t11-/m0/s1
• InChIKey: IMUDFEAYSCDANL-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: 1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.325981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3066329
• LogD (pH = 7.4): -1.56617
• Log P: 1.8551263
• 摩尔折射率: 74.4673 cm^3
• 极化性: 27.958847 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.56
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2