6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 841957
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)20-22-9-11-26(20)10-3-8-23-21(28)16-4-7-19(24-12-16)27-13-17-5-6-18(14-27)25-17/h4,7,9,11-12,15,17-18,25H,3,5-6,8,10,13-14H2,1-2H3,(H,23,28)/t17-,18+
• InChIKey: CFRBHRCBWRSIBU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.609483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3203104
• LogD (pH = 7.4): -0.6137162
• Log P: 1.8552679
• 摩尔折射率: 110.7031 cm^3
• 极化性: 41.90153 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.06
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7