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

• ChemBase编号: 565989
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1cc(c(cc1)C)F)C2
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H20FN3O3/c1-11-4-5-12(9-13(11)19)16(23)20-7-8-22-15(10-20)18(25)21-6-2-3-14(21)17(22)24/h4-5,9,14-15H,2-3,6-8,10H2,1H3/t14-,15+/m0/s1
• InChIKey: VZEHQVBOXMLUOX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334557
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65080726
• LogD (pH = 7.4): 0.6508074
• Log P: 0.6508074
• 摩尔折射率: 88.6814 cm^3
• 极化性: 33.34867 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: 1.61
• LOG S: -0.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1