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

• ChemBase编号: 485277
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCCn1ccnc1C
• InChI: InChI=1S/C19H26N6O/c1-15-20-9-11-23(15)10-2-4-18(26)25-13-16-5-6-17(25)14-24(12-16)19-21-7-3-8-22-19/h3,7-9,11,16-17H,2,4-6,10,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FEXIMPODDSDGFW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10587922
• LogD (pH = 7.4): 0.6640909
• Log P: 0.90918493
• 摩尔折射率: 100.4851 cm^3
• 极化性: 37.87066 Å^3
• 极化表面积: 67.15 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: 1.35
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5