(1R,9aR)-1-[3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 494879
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N12[C@@H]([C@H](COc3cc(CN4CCCC4)ccc3)CCC1)CCCC2
• Canonical SMILES: C1CCN(C1)Cc1cccc(c1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N2O/c1-2-13-23-14-6-8-19(21(23)10-1)17-24-20-9-5-7-18(15-20)16-22-11-3-4-12-22/h5,7,9,15,19,21H,1-4,6,8,10-14,16-17H2/t19-,21+/m0/s1
• InChIKey: MOXACVIIJGCIAB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[3-(1-pyrrolidinylmethyl)phenoxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.949853
• LogD (pH = 7.4): -0.047764696
• Log P: 3.6018655
• 摩尔折射率: 100.5874 cm^3
• 极化性: 39.525158 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.01
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5