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

• ChemBase编号: 700520
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c(c(nc(n1)C)C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nc(C)nc(c1C)C)N1CCOCC1
• InChI: InChI=1S/C22H36N4O2/c1-16-17(2)23-18(3)24-21(16)26-8-6-19-13-20(25-9-11-28-12-10-25)5-7-22(19,14-26)15-27-4/h19-20H,5-15H2,1-4H3/t19-,20-,22+/m1/s1
• InChIKey: MYPNOVAOCKAYQX-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(trimethylpyrimidin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(trimethylpyrimidin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-(2,5,6-trimethyl-4-pyrimidinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0791168
• LogD (pH = 7.4): 1.8796854
• Log P: 2.7414868
• 摩尔折射率: 113.6783 cm^3
• 极化性: 43.31657 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: 1.63
• LOG S: -2.42
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4