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

• ChemBase编号: 645197
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12(21)14-4-6-15(7-5-14)18-17(22)20-10-13-3-8-16(20)11-19(2)9-13/h4-7,13,16H,3,8-11H2,1-2H3,(H,18,22)/t13-,16+/m0/s1
• InChIKey: AOMNAIYSRVJJJC-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.837471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5438646
• LogD (pH = 7.4): 0.21345876
• Log P: 1.299616
• 摩尔折射率: 87.6654 cm^3
• 极化性: 33.03708 Å^3
• 极化表面积: 52.65 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: 1.48
• LOG S: -2.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2