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

• ChemBase编号: 698189
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)Cn2c(ncc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-23-8-9-24(16)15-22(27)26-13-17-6-7-20(26)14-25(12-17)21-10-18-4-2-3-5-19(18)11-21/h2-5,8-9,17,20-21H,6-7,10-15H2,1H3/t17-,20+/m0/s1
• InChIKey: BRVSHJBYNMZKNL-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4642034
• LogD (pH = 7.4): -0.22465123
• Log P: 1.849905
• 摩尔折射率: 106.2693 cm^3
• 极化性: 40.991665 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3