(3S,5R,9R)-11-(4-fluorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 824774
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C2)C(=O)c1ccc(cc1)F
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O4/c18-11-3-1-10(2-4-11)15(23)19-5-6-20-14(9-19)17(25)21-8-12(22)7-13(21)16(20)24/h1-4,12-14,22H,5-9H2/t12-,13+,14-/m1/s1
• InChIKey: XBATUEZSIRTERT-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-(4-fluorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-(4-fluorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(4-fluorobenzoyl)-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0103117
• LogD (pH = 7.4): -1.0103116
• Log P: -1.0103116
• 摩尔折射率: 84.9581 cm^3
• 极化性: 32.27734 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.83
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1