(1S,5R)-6-(2-methoxyethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 613655
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C16H22N4O3/c1-11-7-18-14(8-17-11)16(22)19-9-12-3-4-13(10-19)20(15(12)21)5-6-23-2/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: IBTOVBPYHVBKJK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93619347
• LogD (pH = 7.4): -0.9361919
• Log P: -0.93619186
• 摩尔折射率: 83.4237 cm^3
• 极化性: 32.068798 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: -0.94
• LOG S: -2.03
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4