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

• ChemBase编号: 696057
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H20N4O4/c1-21-13-7-12(26-2)4-3-10(13)5-14(21)18(25)20-11-6-15-17(24)19-8-16(23)22(15)9-11/h3-5,7,11,15H,6,8-9H2,1-2H3,(H,19,24)(H,20,25)/t11-,15+/m1/s1
• InChIKey: QZAPKYULPCPZIG-ABAIWWIYSA-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-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.208085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86592793
• LogD (pH = 7.4): -0.86598694
• Log P: -0.8659271
• 摩尔折射率: 93.2036 cm^3
• 极化性: 36.53144 Å^3
• 极化表面积: 92.67 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3