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

• ChemBase编号: 613736
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(c2cc(ncn2)OC)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncnc(c1)OC)N1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-25-14-20-5-3-17(23-7-9-27-10-8-23)11-16(20)4-6-24(13-20)18-12-19(26-2)22-15-21-18/h12,15-17H,3-11,13-14H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: JMYDOQBTQHCUFH-HLIPFELVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6486396
• LogD (pH = 7.4): 1.1907518
• Log P: 1.9606763
• 摩尔折射率: 106.1979 cm^3
• 极化性: 40.55737 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.99
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5