3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 678746
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3c(ncc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1ccnc1C
• InChI: InChI=1S/C19H24N6O2/c1-14-21-7-9-23(14)8-4-18(26)25-12-15-2-3-16(25)13-24(11-15)19(27)17-10-20-5-6-22-17/h5-7,9-10,15-16H,2-4,8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: CFCWOSXPFKLQEA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(2-pyrazinylcarbonyl)-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): -2.0067682
• LogD (pH = 7.4): -1.2380122
• Log P: -0.99429786
• 摩尔折射率: 98.8772 cm^3
• 极化性: 37.76249 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.29
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4