4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 666859
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19-15-22(13-14-23(19)16-7-2-1-3-8-16)20(25)17-9-6-12-21-11-5-4-10-18(17)21/h1-3,7-8,17-18H,4-6,9-15H2/t17-,18-/m1/s1
• InChIKey: HAEZMRUQXVHWNJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302538
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6194383
• LogD (pH = 7.4): -0.01969857
• Log P: 1.5745566
• 摩尔折射率: 97.1526 cm^3
• 极化性: 37.854275 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2