2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 655932
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C16H23N3O2/c1-2-4-11-8-19(9-13(11)17)15-12(16(20)21)7-10-5-3-6-14(10)18-15/h7,11,13H,2-6,8-9,17H2,1H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: OAZXXDZTQCFOJY-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6483915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15995207
• LogD (pH = 7.4): 0.24431942
• Log P: 0.24681991
• 摩尔折射率: 82.4916 cm^3
• 极化性: 31.231375 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.94
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4