2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine

• ChemBase编号: 665807
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(ccn1)NC)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(n1)NC)N1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c1-21-18-4-7-22-19(23-18)25-8-5-16-13-17(24-9-11-27-12-10-24)3-6-20(16,14-25)15-26-2/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,21,22,23)/t16-,17-,20+/m1/s1
• InChIKey: IXQUTIGRDFLQNA-HLIPFELVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0908039
• LogD (pH = 7.4): 0.7487482
• Log P: 1.6754543
• 摩尔折射率: 109.561 cm^3
• 极化性: 41.01078 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.85
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5