(1S,5R)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 625684
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(cc(c(c1)OCC)OC)Cl)C
• Canonical SMILES: CCOc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)C)c(cc1OC)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-4-24-17-7-13(15(19)8-16(17)23-3)10-21-9-12-5-6-14(11-21)20(2)18(12)22/h7-8,12,14H,4-6,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QYDPNWKMBFPLBH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-chloro-5-ethoxy-4-methoxybenzyl)-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): 0.061540045
• LogD (pH = 7.4): 1.7873162
• Log P: 2.3178225
• 摩尔折射率: 94.6252 cm^3
• 极化性: 36.941093 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5