2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 592409
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: OC(=O)c1ccc(nc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H22N2O2/c1-10-2-7-13(17(20)21)16(18-10)19-8-14-11-3-4-12(6-5-11)15(14)9-19/h2,7,11-12,14-15H,3-6,8-9H2,1H3,(H,20,21)/t11-,12+,14-,15+
• InChIKey: RFKJTVJRMRFCOH-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.656156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79198986
• LogD (pH = 7.4): 0.40682527
• Log P: 0.79837096
• 摩尔折射率: 81.6699 cm^3
• 极化性: 30.8954 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.98
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2