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

• ChemBase编号: 381287
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2c(ccc(c2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)OC
• InChI: InChI=1S/C17H24N2O3/c1-18-9-12-4-5-13(11-18)19(10-12)17(20)15-8-14(21-2)6-7-16(15)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ZIPIQFYWEKYDMU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.27213
• LogD (pH = 7.4): 0.5019849
• Log P: 1.3731015
• 摩尔折射率: 85.7277 cm^3
• 极化性: 33.001976 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3