2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine

• ChemBase编号: 568058
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H26N2O/c1-21-18-11-15-5-2-4-14(15)10-16(18)12-19-8-9-20-7-3-6-17(20)13-19/h10-11,17H,2-9,12-13H2,1H3
• InChIKey: VNZBLDFUHVUSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine
• IUPAC传统名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
• 别名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33212146
• LogD (pH = 7.4): 0.8742312
• Log P: 3.077341
• 摩尔折射率: 87.2064 cm^3
• 极化性: 33.82729 Å^3
• 极化表面积: 15.71 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: 2.58
• LOG S: -2.48
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3