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

• ChemBase编号: 649172
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-15(24)22-12-17-4-7-20(14-22)23(13-17)11-16-3-5-19-10-21(25-2)8-6-18(19)9-16/h3,5-6,8-10,17,20H,4,7,11-14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: RQEBSWRVJLXURK-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.618586
• LogD (pH = 7.4): 1.0933663
• Log P: 2.3905482
• 摩尔折射率: 99.6568 cm^3
• 极化性: 40.07122 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: 3.05
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3