1-[(1S,5R)-6-(2-methyl-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 346028
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H22N2O3/c1-12-7-16-8-15(4-6-18(16)24-12)19(23)21-10-14-3-5-17(21)11-20(9-14)13(2)22/h4,6-8,14,17H,3,5,9-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: DJIWSNBWULEWMW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-methyl-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-methyl-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2740227
• LogD (pH = 7.4): 1.274023
• Log P: 1.274023
• 摩尔折射率: 91.0633 cm^3
• 极化性: 35.624306 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1