(1S,5R)-3-[2-(4-acetylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 645700
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3ccc(C(=O)C)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H26N2O4/c1-3-10-22-17-7-4-16(20(22)25)11-21(12-17)19(24)13-26-18-8-5-15(6-9-18)14(2)23/h5-6,8-9,16-17H,3-4,7,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XNDZMMWZHIKOOO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-acetylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-acetylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-acetylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.089237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1286147
• LogD (pH = 7.4): 1.128615
• Log P: 1.128615
• 摩尔折射率: 97.4415 cm^3
• 极化性: 37.817795 Å^3
• 极化表面积: 66.92 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: 1.46
• LOG S: -3.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6