(1R,9aR)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 615421
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(CN2CCCC2)c(ccc(c1)OC[C@H]1[C@@H]2N(CCC1)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N2O2/c1-25-22-10-9-20(15-19(22)16-23-11-4-5-12-23)26-17-18-7-6-14-24-13-3-2-8-21(18)24/h9-10,15,18,21H,2-8,11-14,16-17H2,1H3/t18-,21+/m0/s1
• InChIKey: MCAOYIPNJDDCCB-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[4-methoxy-3-(1-pyrrolidinylmethyl)phenoxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.653772
• LogD (pH = 7.4): 0.40460634
• Log P: 3.4441943
• 摩尔折射率: 107.0506 cm^3
• 极化性: 42.020607 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.2
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6