(1S,5R)-N-(2-ethylphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 594229
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H25N3O/c1-3-14-6-4-5-7-16(14)18-17(21)20-11-13-8-9-15(20)12-19(2)10-13/h4-7,13,15H,3,8-12H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: CJCZUMLCRXTWOM-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.50223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16403282
• LogD (pH = 7.4): 1.5895064
• Log P: 2.6999586
• 摩尔折射率: 86.9048 cm^3
• 极化性: 32.910877 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2