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

• ChemBase编号: 580502
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C16H22N4O3/c1-23-7-4-15(21)20-10-12-2-3-13(20)11-19(9-12)16(22)14-8-17-5-6-18-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: ZYMDLGRJCLXDSP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-methoxy-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-methoxypropanoyl)-3-(pyrazin-2-ylcarbonyl)-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): -1.0712656
• LogD (pH = 7.4): -1.071265
• Log P: -1.071265
• 摩尔折射率: 83.5395 cm^3
• 极化性: 32.1418 Å^3
• 极化表面积: 75.63 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: -1.01
• LOG S: -1.97
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4