(1S,5R)-N-(propan-2-yl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 326647
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)NC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)19-17(23)21-10-13-5-6-15(21)11-20(9-13)16(22)14-4-3-7-18-8-14/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: ZGYRGLQVVLKUQY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(propan-2-yl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-isopropyl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-isopropyl-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35624042
• LogD (pH = 7.4): 0.36111677
• Log P: 0.36117938
• 摩尔折射率: 87.6564 cm^3
• 极化性: 33.427067 Å^3
• 极化表面积: 65.54 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: 0.32
• LOG S: -3.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2