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

• ChemBase编号: 656275
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-6-2-3-7-18(15)23-21(27)25-13-16-9-10-17(25)14-24(12-16)20(26)19-8-4-5-11-22-19/h2-8,11,16-17H,9-10,12-14H2,1H3,(H,23,27)/t16-,17+/m0/s1
• InChIKey: GTRXXUMLOLUTMT-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.504621
• LogD (pH = 7.4): 2.504636
• Log P: 2.5046365
• 摩尔折射率: 104.7166 cm^3
• 极化性: 39.23822 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: 1.3
• LOG S: -2.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2