(1S,5R)-6-[(4-methoxynaphthalen-1-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 838689
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H26N2O/c1-21-11-15-7-9-17(14-21)22(12-15)13-16-8-10-20(23-2)19-6-4-3-5-18(16)19/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: CYPNIXQRPYCQPO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methoxynaphthalen-1-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methoxynaphthalen-1-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methoxy-1-naphthyl)methyl]-3-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): -0.6529854
• LogD (pH = 7.4): 0.94334924
• Log P: 3.1636539
• 摩尔折射率: 95.3856 cm^3
• 极化性: 38.616814 Å^3
• 极化表面积: 15.71 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: 3.23
• LOG S: -3.21
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3