4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 539847
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O/c1-17-12-18(2)14-20(13-17)25-11-10-23(16-22(25)26)15-19-6-5-9-24-8-4-3-7-21(19)24/h12-14,19,21H,3-11,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: XVOJPVKSIVKJMU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.541428
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7880753
• LogD (pH = 7.4): 1.3669815
• Log P: 3.2609353
• 摩尔折射率: 107.5618 cm^3
• 极化性: 41.717045 Å^3
• 极化表面积: 26.79 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: 3.98
• LOG S: -5.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3