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

• ChemBase编号: 823037
• 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(Cc3c4c(ccc3OC)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H]3CC[C@H](C1)N(C3=O)C)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-21-16-9-7-15(20(21)23)11-22(12-16)13-18-17-6-4-3-5-14(17)8-10-19(18)24-2/h3-6,8,10,15-16H,7,9,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LZOIXADFKHSOJP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-methoxynaphthalen-1-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-methoxynaphthalen-1-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxy-1-naphthyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7939286
• LogD (pH = 7.4): 0.68163747
• Log P: 2.5041177
• 摩尔折射率: 95.0588 cm^3
• 极化性: 38.226227 Å^3
• 极化表面积: 32.78 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: 2.72
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3