N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluoro-3-(trifluoromethyl)benzamide

• ChemBase编号: 776706
• 分子式: C18H17F4N3O3
• 平均质量: 399.3394928
• 单一同位素质量: 399.1206043
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CCC3
• Canonical SMILES: O=C(c1ccc(c(c1)C(F)(F)F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H17F4N3O3/c19-12-4-3-9(6-11(12)18(20,21)22)15(26)23-10-7-14-17(28)24-5-1-2-13(24)16(27)25(14)8-10/h3-4,6,10,13-14H,1-2,5,7-8H2,(H,23,26)/t10-,13+,14-/m0/s1
• InChIKey: NJSPKUHOHNQVRH-GDLCADMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• 别名: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.466268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.911285
• LogD (pH = 7.4): 0.91128516
• Log P: 0.9112852
• 摩尔折射率: 89.2528 cm^3
• 极化性: 32.950687 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2