(1S,5R)-6-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 491183
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(c2oc(cc2)C)cccc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H24N2O2/c1-14-7-10-19(24-14)18-6-4-3-5-15(18)11-22-12-16-8-9-17(13-22)21(2)20(16)23/h3-7,10,16-17H,8-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PGQRUFSHRQJLGI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[2-(5-methyl-2-furyl)benzyl]-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): 0.17739351
• LogD (pH = 7.4): 1.932695
• Log P: 2.5793457
• 摩尔折射率: 94.8222 cm^3
• 极化性: 37.775257 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.21
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3