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

• ChemBase编号: 726810
• 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)NCC1=O)C[C@H](C2)NC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17(7-3-4-12-9-20-15-6-2-1-5-14(12)15)22-13-8-16-19(26)21-10-18(25)23(16)11-13/h1-2,5-6,9,13,16,20H,3-4,7-8,10-11H2,(H,21,26)(H,22,24)/t13-,16+/m1/s1
• InChIKey: QHSVSGHAEWWDFM-CJNGLKHVSA-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]-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(1H-indol-3-yl)butanamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-indol-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.311014
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.01736899
• LogD (pH = 7.4): 0.017322453
• Log P: 0.017369676
• 摩尔折射率: 95.2196 cm^3
• 极化性: 37.95628 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5