(1S,5R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 330294
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-4-24-17-9-13(8-16(20)18(17)25-5-2)10-22-11-14-6-7-15(12-22)21(3)19(14)23/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: YCOIZMCAPVPYSV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4,5-diethoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4,5-diethoxybenzyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.387185
• LogD (pH = 7.4): 2.1204085
• Log P: 2.6746304
• 摩尔折射率: 99.3738 cm^3
• 极化性: 38.79965 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6