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

• ChemBase编号: 541487
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)CCC3
• Canonical SMILES: O=C1N2CCC[C@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-10-6-12(20)11(19)5-9(10)15(24)21-8-4-14-17(26)22-3-1-2-13(22)16(25)23(14)7-8/h5-6,8,13-14H,1-4,7H2,(H,21,24)/t8-,13-,14-/m0/s1
• InChIKey: GBYQPWBPLANLOC-YZMDESFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.623086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31884053
• LogD (pH = 7.4): 0.3188383
• Log P: 0.3188406
• 摩尔折射率: 83.7119 cm^3
• 极化性: 31.213108 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.26
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2