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

• ChemBase编号: 588353
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)N([C@@H]2CN(Cc3n(c4ccc(cc4)OC)ccn3)C[C@H]1CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H24N4O2/c1-21-16-4-3-14(19(21)24)11-22(12-16)13-18-20-9-10-23(18)15-5-7-17(25-2)8-6-15/h5-10,14,16H,3-4,11-13H2,1-2H3/t14-,16+/m1/s1
• InChIKey: RKEWHBNYELHDOA-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29728082
• LogD (pH = 7.4): 1.1632338
• Log P: 1.350972
• 摩尔折射率: 105.884 cm^3
• 极化性: 37.77653 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4