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

• ChemBase编号: 818105
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1sccc1)C2)CCC3
• Canonical SMILES: O=C(c1cccs1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C15H17N3O3S/c19-13(12-4-2-6-22-12)16-9-7-11-15(21)17-5-1-3-10(17)14(20)18(11)8-9/h2,4,6,9-11H,1,3,5,7-8H2,(H,16,19)/t9-,10-,11-/m0/s1
• InChIKey: OUVYSOBITYRCMK-DCAQKATOSA-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]thiophene-2-carboxamide
• 别名: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.249691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19638385
• LogD (pH = 7.4): -0.1963839
• Log P: -0.19638383
• 摩尔折射率: 79.9526 cm^3
• 极化性: 30.602457 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: 0.61
• LOG S: -1.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2