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

• ChemBase编号: 434931
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: N12[C@@H]([C@H](COc3c(cc(CN4CCCC4)cc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cc(ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)CN1CCCC1
• InChI: InChI=1S/C22H34N2O/c1-18-15-19(16-23-11-4-5-12-23)9-10-22(18)25-17-20-7-6-14-24-13-3-2-8-21(20)24/h9-10,15,20-21H,2-8,11-14,16-17H2,1H3/t20-,21+/m0/s1
• InChIKey: OJPWCVZEGLBEHC-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[2-methyl-4-(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): -2.5091424
• LogD (pH = 7.4): 0.31626886
• Log P: 4.115287
• 摩尔折射率: 105.6286 cm^3
• 极化性: 41.292377 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: 4.47
• LOG S: -4.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5