2-(4-methoxyphenoxy)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 399933
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)COc2ccc(cc2)OC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-20(23-14-22-15)12-24-9-16-3-4-17(11-24)25(10-16)21(26)13-28-19-7-5-18(27-2)6-8-19/h5-8,14,16-17H,3-4,9-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ZTVJKNYPOCRBRA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenoxy)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methoxyphenoxy)acetyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.0542345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2875448
• LogD (pH = 7.4): 0.44770566
• Log P: 0.8508762
• 摩尔折射率: 106.5925 cm^3
• 极化性: 41.394135 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6