N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 482981
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cc3c4c([nH]c3cc1)CCCC4)C2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H22N4O3/c25-18-9-21-20(27)17-8-12(10-24(17)18)22-19(26)11-5-6-16-14(7-11)13-3-1-2-4-15(13)23-16/h5-7,12,17,23H,1-4,8-10H2,(H,21,27)(H,22,26)/t12-,17-/m0/s1
• InChIKey: PLCMGDLVGSZTDT-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.190505
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3644139
• LogD (pH = 7.4): 0.3643525
• Log P: 0.36441484
• 摩尔折射率: 99.4799 cm^3
• 极化性: 38.703003 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: -0.53
• LOG S: -2.73
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2