(3S,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 779065
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1
• InChI: InChI=1S/C17H18FN3O3/c18-12-5-3-11(4-6-12)15(22)19-8-9-21-14(10-19)17(24)20-7-1-2-13(20)16(21)23/h3-6,13-14H,1-2,7-10H2/t13-,14+/m0/s1
• InChIKey: SWWUSLBIIZZPIN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,11aR)-2-(4-fluorobenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.334558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13738587
• LogD (pH = 7.4): 0.13738598
• Log P: 0.13738598
• 摩尔折射率: 83.6402 cm^3
• 极化性: 31.59483 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -0.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1