(1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 452403
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc(no3)c3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-7-17(8-5-15)20-10-19(27-22-20)14-24-11-16-6-9-18(24)13-25(12-16)21(26)23(2)3/h4-5,7-8,10,16,18H,6,9,11-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: DWRKEZYHPJEWQG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28474632
• LogD (pH = 7.4): 2.000759
• Log P: 2.5035927
• 摩尔折射率: 106.3384 cm^3
• 极化性: 41.69475 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3