(8aS)-2-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 565349
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N12C(=O)CN(C(=O)[C@@H]1CCC2)CCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C19H23N3O3/c23-17(21-10-3-6-14-5-1-2-7-15(14)21)9-12-20-13-18(24)22-11-4-8-16(22)19(20)25/h1-2,5,7,16H,3-4,6,8-13H2/t16-/m0/s1
• InChIKey: FEVKEUOKFKKKEP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.073942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35236058
• LogD (pH = 7.4): 0.35236058
• Log P: 0.35236058
• 摩尔折射率: 92.7745 cm^3
• 极化性: 35.71646 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3