(1S,5R)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 552887
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: N1(C(=O)c2c3c(cc4c2cccc4)cccc3)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C23H22N2O2/c1-24-18-11-10-17(22(24)26)13-25(14-18)23(27)21-19-8-4-2-6-15(19)12-16-7-3-5-9-20(16)21/h2-9,12,17-18H,10-11,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BEVKBJGSNCSSKV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(9-anthrylcarbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0078614
• LogD (pH = 7.4): 3.0078616
• Log P: 3.0078616
• 摩尔折射率: 105.3749 cm^3
• 极化性: 42.72548 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1