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

• ChemBase编号: 353661
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H24N4O3/c1-10-4-5-11(2)19-18(10)14(12(3)22-19)7-16(25)23-13-6-15-20(27)21-8-17(26)24(15)9-13/h4-5,13,15,22H,6-9H2,1-3H3,(H,21,27)(H,23,25)/t13-,15+/m1/s1
• InChIKey: CZGZTFFLHGWJER-HIFRSBDPSA-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-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.259059
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.35463575
• LogD (pH = 7.4): 0.35458323
• Log P: 0.35463646
• 摩尔折射率: 101.2497 cm^3
• 极化性: 39.562466 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: 1.29
• LOG S: -2.99
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3