(1S,6R)-9-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 761324
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C18H20N2O3/c1-11-2-5-16-15(6-11)18(22)12(10-23-16)9-20-13-3-4-14(20)8-19-17(21)7-13/h2,5-6,10,13-14H,3-4,7-9H2,1H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: ACKJPIVQVIJPCV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(6-methyl-4-oxochromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.921376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5374401
• LogD (pH = 7.4): 1.1153644
• Log P: 1.491964
• 摩尔折射率: 86.6032 cm^3
• 极化性: 33.388035 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.65
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2