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

• ChemBase编号: 631626
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)nc(cc(n1)C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nc(C)cc(n1)C)N1CCOCC1
• InChI: InChI=1S/C21H34N4O2/c1-16-12-17(2)23-20(22-16)25-7-5-18-13-19(24-8-10-27-11-9-24)4-6-21(18,14-25)15-26-3/h12,18-19H,4-11,13-15H2,1-3H3/t18-,19-,21+/m1/s1
• InChIKey: WGEOFFYUGJXNDT-SBHAEUEKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(4,6-dimethylpyrimidin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(4,6-dimethylpyrimidin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(4,6-dimethylpyrimidin-2-yl)-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7848767
• LogD (pH = 7.4): 1.1003069
• Log P: 1.8709589
• 摩尔折射率: 108.2367 cm^3
• 极化性: 41.555237 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: 2.29
• LOG S: -2.88
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4