(1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 652665
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H27N5O2/c1-4-25-14(2)9-18(15(25)3)20(27)26-12-16-5-6-17(26)13-24(11-16)21(28)19-10-22-7-8-23-19/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: XVMAABAVPBZLTF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-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): 0.7795085
• LogD (pH = 7.4): 0.779509
• Log P: 0.779509
• 摩尔折射率: 107.7607 cm^3
• 极化性: 40.102386 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.4
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3