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

• ChemBase编号: 609824
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)NCc2ccc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-17-2-4-18(5-3-17)12-24-22(27)26-15-20-6-7-21(26)16-25(14-20)13-19-8-10-23-11-9-19/h2-5,8-11,20-21H,6-7,12-16H2,1H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: RVKKIHNJDWJKMK-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018655078
• LogD (pH = 7.4): 1.7821237
• Log P: 2.4690952
• 摩尔折射率: 107.8137 cm^3
• 极化性: 41.61759 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4