6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 374723
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-19-12-17-7-8-18(13-19)25(17)20-9-6-15(14-24-20)21(27)23-11-3-5-16-4-1-2-10-22-16/h1-2,4,6,9-10,14,17-19,26H,3,5,7-8,11-13H2,(H,23,27)/t17-,18+,19+
• InChIKey: GNOVTPNVFCUJGY-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.497192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3648677
• LogD (pH = 7.4): 1.4880229
• Log P: 1.4897288
• 摩尔折射率: 104.6119 cm^3
• 极化性: 39.67719 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6