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

• ChemBase编号: 488122
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C19H19N5O3/c1-11-14(7-20)13-4-2-3-5-15(13)23(11)10-17(25)22-12-6-16-19(27)21-8-18(26)24(16)9-12/h2-5,12,16H,6,8-10H2,1H3,(H,21,27)(H,22,25)/t12-,16+/m1/s1
• InChIKey: STILFJWLJFTWFQ-WBMJQRKESA-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-cyano-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-cyano-2-methylindol-1-yl)acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.840711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75220084
• LogD (pH = 7.4): -0.7523385
• Log P: -0.75219905
• 摩尔折射率: 96.5626 cm^3
• 极化性: 37.890263 Å^3
• 极化表面积: 107.23 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: 0.93
• LOG S: -2.92
• 极化表面积: 107.23 Å^2
• 可自由旋转的化学键: 3