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

• ChemBase编号: 763618
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C19H26N4O/c1-24-18-6-3-15(4-7-18)10-22-11-16-2-5-17(13-22)23(12-16)14-19-20-8-9-21-19/h3-4,6-9,16-17H,2,5,10-14H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: GRTDYRWNAXPWTG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.422644
• LogD (pH = 7.4): 0.946126
• Log P: 1.8533466
• 摩尔折射率: 95.8298 cm^3
• 极化性: 37.425777 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.05
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5