(1R,9aR)-1-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 358477
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N12[C@@H]([C@H](COc3c(cc(CN4CCCC4)cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)CN1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-25-22-15-18(16-23-11-4-5-12-23)9-10-21(22)26-17-19-7-6-14-24-13-3-2-8-20(19)24/h9-10,15,19-20H,2-8,11-14,16-17H2,1H3/t19-,20+/m0/s1
• InChIKey: MNMPTIHYRAOEAF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[2-methoxy-4-(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): -2.8092322
• LogD (pH = 7.4): 0.2901818
• Log P: 3.4441943
• 摩尔折射率: 107.0506 cm^3
• 极化性: 42.02287 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: 3.83
• LOG S: -4.08
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6