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

• ChemBase编号: 707642
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Cc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-9-12(14-5-3-4-6-15(14)21)7-17(24)20-13-8-16-19(26)22(2)11-18(25)23(16)10-13/h3-6,9,13,16H,7-8,10-11H2,1-2H3,(H,20,24)/t13-,16-/m0/s1
• InChIKey: CHAQHZREQRSDBL-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(1-methylindol-3-yl)acetamide
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.509826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42441553
• LogD (pH = 7.4): -0.42441553
• Log P: -0.42441553
• 摩尔折射率: 95.811 cm^3
• 极化性: 37.87553 Å^3
• 极化表面积: 74.65 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: 1
• Log P: -1.09
• LOG S: -2.16
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3