N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 652615
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H19N3O5/c1-9-12-4-3-11(25-2)6-14(12)26-16(9)18(24)20-10-5-13-17(23)19-7-15(22)21(13)8-10/h3-4,6,10,13H,5,7-8H2,1-2H3,(H,19,23)(H,20,24)/t10-,13+/m1/s1
• InChIKey: GBHJVDPLBPPYHI-MFKMUULPSA-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]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.867718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51582205
• LogD (pH = 7.4): -0.5159514
• Log P: -0.5158204
• 摩尔折射率: 91.1027 cm^3
• 极化性: 35.740036 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.42
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 3