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

• ChemBase编号: 614673
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1oc3c(c1C)ccc(c3)C)C2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H21N3O4/c1-10-4-5-13-11(2)17(26-15(13)6-10)18(24)20-12-7-14-19(25)21(3)9-16(23)22(14)8-12/h4-6,12,14H,7-9H2,1-3H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: DPRSHBFHDINDLH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.17331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37894833
• LogD (pH = 7.4): 0.37894833
• Log P: 0.37894833
• 摩尔折射率: 94.5774 cm^3
• 极化性: 36.791378 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2