(1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 657888
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)N([C@H]2CN(Cc3n(c4ccc(cc4)OC)ccn3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O3/c1-27-12-11-25-18-4-3-16(21(25)26)13-23(14-18)15-20-22-9-10-24(20)17-5-7-19(28-2)8-6-17/h5-10,16,18H,3-4,11-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VHUIKTBTPMUYII-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24873458
• LogD (pH = 7.4): 1.1488581
• Log P: 1.3039964
• 摩尔折射率: 116.9275 cm^3
• 极化性: 42.153187 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7