(1S,5R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 842555
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1C)OC)C)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H30N2O2/c1-5-8-22-18-7-6-16(20(22)23)11-21(13-18)12-17-9-15(3)19(24-4)10-14(17)2/h9-10,16,18H,5-8,11-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: COBVSKLNEPPELT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methoxy-2,5-dimethylbenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0165728
• LogD (pH = 7.4): 2.772231
• Log P: 3.4208143
• 摩尔折射率: 97.9636 cm^3
• 极化性: 37.9087 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5