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

• ChemBase编号: 732901
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)Cn2cncc2)[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)Cn1ccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-6-3-16(4-7-19)10-23-11-17-2-5-18(13-23)24(12-17)20(25)14-22-9-8-21-15-22/h3-4,6-9,15,17-18H,2,5,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: CHWJZEUUIJAPAT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0661776
• LogD (pH = 7.4): 0.16967006
• Log P: 1.1808523
• 摩尔折射率: 100.557 cm^3
• 极化性: 38.94314 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5