1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethan-1-one

• ChemBase编号: 755979
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15(24)22-11-16-6-8-19(13-22)23(12-16)21(25)14-26-20-9-7-17-4-2-3-5-18(17)10-20/h2-5,7,9-10,16,19H,6,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: BRWWSUDPTLWNHJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-naphthyloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.54051
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5675441
• LogD (pH = 7.4): 1.5675442
• Log P: 1.5675442
• 摩尔折射率: 98.8143 cm^3
• 极化性: 39.723137 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3