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

• ChemBase编号: 466686
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)CCC3
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)11-5-3-10(4-6-11)15(25)22-12-8-14-17(27)23-7-1-2-13(23)16(26)24(14)9-12/h3-6,12-14H,1-2,7-9H2,(H,22,25)/t12-,13+,14-/m0/s1
• InChIKey: UESYHNJREUIOGF-MJBXVCDLSA-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-(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-(trifluoromethyl)benzamide
• 别名: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.827419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76858306
• LogD (pH = 7.4): 0.76858324
• Log P: 0.7685833
• 摩尔折射率: 89.0364 cm^3
• 极化性: 33.100945 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: 2.0
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2