N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 501698
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1sc3c(c1)CCCCC3)C2
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1C[C@H](C2)NC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H21N3O3S/c21-15-8-18-16(22)12-7-11(9-20(12)15)19-17(23)14-6-10-4-2-1-3-5-13(10)24-14/h6,11-12H,1-5,7-9H2,(H,18,22)(H,19,23)/t11-,12+/m1/s1
• InChIKey: VUNMMIJLNRYGJL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.803488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9914467
• LogD (pH = 7.4): 0.9912967
• Log P: 0.99144864
• 摩尔折射率: 89.7909 cm^3
• 极化性: 34.09841 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.83
• LOG S: -3.3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2