(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772216
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-9-21-19(22-14)20(25)24-12-16-3-6-17(24)13-23(11-16)10-15-4-7-18(26-2)8-5-15/h4-5,7-9,16-17H,3,6,10-13H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: HZDUOXOIFLUZCK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.235248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9231052
• LogD (pH = 7.4): 0.85035694
• Log P: 1.6456908
• 摩尔折射率: 100.9006 cm^3
• 极化性: 38.66343 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4