3-(4-methoxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 440658
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C22H32N2O2/c1-17(2)12-13-23-14-19-4-8-20(23)16-24(15-19)22(25)11-7-18-5-9-21(26-3)10-6-18/h5-6,9-10,12,19-20H,4,7-8,11,13-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: JVTMYJQZYLBOII-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(4-methoxyphenyl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42783
• LogD (pH = 7.4): 2.1761518
• Log P: 3.316753
• 摩尔折射率: 107.0351 cm^3
• 极化性: 41.515533 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6