(1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 509521
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)NCc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-16-2-4-17(5-3-16)12-24-22(28)26-14-18-6-7-20(26)15-25(13-18)21(27)19-8-10-23-11-9-19/h2-5,8-11,18,20H,6-7,12-15H2,1H3,(H,24,28)/t18-,20+/m0/s1
• InChIKey: RPIFBZGRIJYJOL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-isonicotinoyl-N-(4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.865302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8228409
• LogD (pH = 7.4): 1.8256549
• Log P: 1.8256909
• 摩尔折射率: 108.1428 cm^3
• 极化性: 41.08133 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3