2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 658867
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C17H23N3O2/c1-19-12-5-6-13(19)10-20(8-7-12)16-14(17(21)22)9-11-3-2-4-15(11)18-16/h9,12-13H,2-8,10H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: GPVGHFKWHRBYMW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.457021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9302823
• LogD (pH = 7.4): -0.32041463
• Log P: -0.3243183
• 摩尔折射率: 86.1537 cm^3
• 极化性: 32.346176 Å^3
• 极化表面积: 56.67 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: 1.97
• LOG S: -3.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2