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

• ChemBase编号: 795465
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H26N4O/c1-21-11-15-3-4-17(13-21)22(12-15)14-19-20-9-10-23(19)16-5-7-18(24-2)8-6-16/h5-10,15,17H,3-4,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NEEPPDLKHKSSJS-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.14059135
• Log P: 2.010508
• 摩尔折射率: 106.2108 cm^3
• 极化性: 38.114773 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7573745

Provided by Chembridge

• Log P: 2.85
• LOG S: -3.01
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0