(1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507831
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-25-18-5-6-19(20(11-18)26-2)21(24)23-13-15-3-4-17(23)14-22(12-15)16-7-9-27-10-8-16/h5-6,11,15-17H,3-4,7-10,12-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YXHZUFVFRGUEBX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-dimethoxybenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-dimethoxybenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8945335
• LogD (pH = 7.4): -0.32894543
• Log P: 1.3342875
• 摩尔折射率: 104.2032 cm^3
• 极化性: 40.338905 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.07
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4