(1R,4S)-2-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 711576
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(=O)c2c(c3c4c(n(cc4)C)ncc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccnc2c1ccn2C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H20N4O/c1-23-10-7-16-15(6-9-22-19(16)23)18-17(3-2-8-21-18)20(25)24-12-13-4-5-14(24)11-13/h2-3,6-10,13-14H,4-5,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: UPPOZBKKNTUQOO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-(2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: 4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-1-methyl-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3574152
• LogD (pH = 7.4): 2.360404
• Log P: 2.3604424
• 摩尔折射率: 95.8682 cm^3
• 极化性: 38.243347 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.83
• LOG S: -3.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2