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

• ChemBase编号: 766051
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O3/c26-22-15-23(14-18-4-3-9-24-8-2-1-5-19(18)24)10-11-25(22)13-17-6-7-20-21(12-17)28-16-27-20/h6-7,12,18-19H,1-5,8-11,13-16H2/t18-,19+/m0/s1
• InChIKey: AKMKDOJGCIQOOI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3510149
• LogD (pH = 7.4): 0.0072393897
• Log P: 1.9238408
• 摩尔折射率: 108.0813 cm^3
• 极化性: 42.48772 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4