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

• ChemBase编号: 522801
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35N3O/c1-18-8-9-20(14-19(18)2)15-26-13-12-24(17-23(26)27)16-21-6-5-11-25-10-4-3-7-22(21)25/h8-9,14,21-22H,3-7,10-13,15-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: TUJNQBWWMAPKPR-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0088464
• LogD (pH = 7.4): 1.4025754
• Log P: 3.32745
• 摩尔折射率: 112.3968 cm^3
• 极化性: 43.571606 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.26
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4