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

• ChemBase编号: 542688
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nc(cc(n1)C)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)c1nc(C)cc(n1)NC)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-16-12-19(22-2)24-20(23-16)26-7-5-17-13-18(25-8-10-28-11-9-25)4-6-21(17,14-26)15-27-3/h12,17-18H,4-11,13-15H2,1-3H3,(H,22,23,24)/t17-,18-,21+/m1/s1
• InChIKey: HGRAFHQALPKHEJ-OPYAIIAOSA-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,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5135322
• LogD (pH = 7.4): 0.5120233
• Log P: 1.8068244
• 摩尔折射率: 114.1525 cm^3
• 极化性: 42.77272 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: 2.71
• LOG S: -3.35
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5