N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 405601
• 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](NC(=O)c1cc3c(c([nH]c3cc1)C)C)C2
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H20N4O3/c1-9-10(2)20-14-4-3-11(5-13(9)14)17(24)21-12-6-15-18(25)19-7-16(23)22(15)8-12/h3-5,12,15,20H,6-8H2,1-2H3,(H,19,25)(H,21,24)/t12-,15+/m1/s1
• InChIKey: GWAGNFCLIYVSDO-DOMZBBRYSA-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]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.195472
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.13895127
• LogD (pH = 7.4): -0.13901193
• Log P: -0.13895032
• 摩尔折射率: 92.1571 cm^3
• 极化性: 35.75159 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2