3-(3,4-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 563576
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-20-11-15-4-7-16(20)13-21(12-15)19(22)9-6-14-5-8-17(23-2)18(10-14)24-3/h5,8,10,15-16H,4,6-7,9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: BEEBKMPTXRNELO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(3,4-dimethoxyphenyl)propanoyl]-6-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): -1.1040416
• LogD (pH = 7.4): 0.64128745
• Log P: 1.7978355
• 摩尔折射率: 94.3801 cm^3
• 极化性: 36.89738 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: 2.38
• LOG S: -3.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5