(1S,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 643965
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H28N2O/c1-19(2)9-16-8-14(5-7-18(16)22-19)11-21-12-15-4-6-17(21)13-20(3)10-15/h5,7-8,15,17H,4,6,9-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: AJORNVPSEIOOJO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)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): -0.9349168
• LogD (pH = 7.4): 0.7032234
• Log P: 2.9112172
• 摩尔折射率: 91.302 cm^3
• 极化性: 35.751873 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.98
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2