N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 326942
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)C1(N3CCCCC3)CCCCC1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c24-16-12-20-17(25)15-11-14(13-23(15)16)21-18(26)19(7-3-1-4-8-19)22-9-5-2-6-10-22/h14-15H,1-13H2,(H,20,25)(H,21,26)/t14-,15+/m1/s1
• InChIKey: MCSYSLUQJRRSET-CABCVRRESA-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]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.331217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1849947
• LogD (pH = 7.4): -1.5492224
• Log P: -0.035587166
• 摩尔折射率: 96.8342 cm^3
• 极化性: 38.00018 Å^3
• 极化表面积: 81.75 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: 1.7
• LOG S: -3.3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3