2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol

• ChemBase编号: 725177
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)O
• InChI: InChI=1S/C21H27N3O3/c1-13-4-7-20(25)18(8-13)21(26)24-10-16-5-6-17(24)11-23(9-16)12-19-14(2)22-27-15(19)3/h4,7-8,16-17,25H,5-6,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: MDOOAKNFXHIEAH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol
• IUPAC传统名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.586458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79991806
• LogD (pH = 7.4): 2.4713106
• Log P: 2.686055
• 摩尔折射率: 105.6192 cm^3
• 极化性: 39.44241 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3