2-(4-acetylphenoxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 720684
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H30N2O3/c1-16(25)19-6-9-21(10-7-19)27-15-22(26)24-13-18-5-8-20(14-24)23(12-18)11-17-3-2-4-17/h6-7,9-10,17-18,20H,2-5,8,11-15H2,1H3/t18-,20-/m1/s1
• InChIKey: GWHJWYDCXMRFDJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(4-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.090645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1936237
• LogD (pH = 7.4): 0.23049064
• Log P: 2.1339664
• 摩尔折射率: 105.0387 cm^3
• 极化性: 41.06862 Å^3
• 极化表面积: 49.85 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: 2.84
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6