N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 605664
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H20N4O3/c1-10-13(12-4-2-3-5-14(12)20-10)7-16(23)21-11-6-15-18(25)19-8-17(24)22(15)9-11/h2-5,11,15,20H,6-9H2,1H3,(H,19,25)(H,21,23)/t11-,15+/m1/s1
• InChIKey: NHERQMCMNVHJKH-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]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.231132
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.67220706
• LogD (pH = 7.4): -0.6722631
• Log P: -0.67220634
• 摩尔折射率: 91.1673 cm^3
• 极化性: 36.03832 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.24
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3