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

• ChemBase编号: 328564
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H24N4O2/c1-17-13-4-3-12(15(17)20)9-18(10-13)11-14-16-5-6-19(14)7-8-21-2/h5-6,12-13H,3-4,7-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: XUTDTKZLKOZLAO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-{[1-(2-methoxyethyl)-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): -1.9483556
• LogD (pH = 7.4): -0.42257938
• Log P: -0.19629069
• 摩尔折射率: 80.3674 cm^3
• 极化性: 31.144314 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: 0.18
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5