(1S,9R)-11-[2-(4-propanoylphenoxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 417587
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n12c([C@@H]3CN(C(=O)COc4ccc(C(=O)CC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H24N2O4/c1-2-20(25)16-6-8-18(9-7-16)28-14-22(27)23-11-15-10-17(13-23)19-4-3-5-21(26)24(19)12-15/h3-9,15,17H,2,10-14H2,1H3
• InChIKey: LRQUJRINPCKIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-(4-propanoylphenoxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-(4-propanoylphenoxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(4-propionylphenoxy)acetyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 16.392874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1051756
• LogD (pH = 7.4): 1.1051756
• Log P: 1.1051756
• 摩尔折射率: 107.486 cm^3
• 极化性: 40.280468 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5