(1S,6R)-9-[2-(4-ethylphenoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 615874
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)COc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H22N2O3/c1-2-12-3-7-15(8-4-12)22-11-17(21)19-13-5-6-14(19)10-18-16(20)9-13/h3-4,7-8,13-14H,2,5-6,9-11H2,1H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: UTLQJGDBZPDXFT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-ethylphenoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(4-ethylphenoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(4-ethylphenoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.206785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3774936
• LogD (pH = 7.4): 1.3774935
• Log P: 1.3774936
• 摩尔折射率: 82.2789 cm^3
• 极化性: 32.154892 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4