(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-decahydroisoquinoline

• ChemBase编号: 527793
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12c(N3C[C@]4([C@@H](C[C@H](N5CCOCC5)CC4)CC3)COC)ncnc1[nH]cn2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncnc2c1nc[nH]2)N1CCOCC1
• InChI: InChI=1S/C20H30N6O2/c1-27-12-20-4-2-16(25-6-8-28-9-7-25)10-15(20)3-5-26(11-20)19-17-18(22-13-21-17)23-14-24-19/h13-16H,2-12H2,1H3,(H,21,22,23,24)/t15-,16-,20+/m1/s1
• InChIKey: RPXFLTNZONRVCJ-QINHECLXSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(9H-purin-6-yl)decahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.847802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4733372
• LogD (pH = 7.4): 0.4038318
• Log P: 1.0732708
• 摩尔折射率: 108.2843 cm^3
• 极化性: 41.69673 Å^3
• 极化表面积: 79.4 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.09
• 极化表面积: 79.4 Å^2
• 可自由旋转的化学键: 4