(1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 372061
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(cc(n1)C)OC)c1c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1
• Canonical SMILES: COc1cc(C)nc(n1)c1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-16-14-21(26-2)24-22(23-16)18-9-3-4-11-20(18)27-15-17-8-7-13-25-12-6-5-10-19(17)25/h3-4,9,11,14,17,19H,5-8,10,12-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ALBWJVXEMNDZTH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[2-(4-methoxy-6-methylpyrimidin-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[2-(4-methoxy-6-methyl-2-pyrimidinyl)phenoxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6832688
• LogD (pH = 7.4): 2.0112605
• Log P: 4.1967854
• 摩尔折射率: 117.9473 cm^3
• 极化性: 42.27307 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.56
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5