(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 384104
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: [C@@]12(CN(c3nnc(cc3)C)CC[C@@H]1C[C@H](N1CCOCC1)CC2)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccc(nn1)C)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-3-4-19(22-21-16)24-8-6-17-13-18(23-9-11-26-12-10-23)5-7-20(17,14-24)15-25-2/h3-4,17-18H,5-15H2,1-2H3/t17-,18-,20+/m1/s1
• InChIKey: IXYWSYKBZXFRRW-GGPKGHCWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-(6-methyl-3-pyridazinyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1918383
• LogD (pH = 7.4): 0.61191714
• Log P: 1.3813282
• 摩尔折射率: 105.0548 cm^3
• 极化性: 39.798145 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.32
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4