2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 432431
• 分子式: C20H32FN5O2
• 平均质量: 393.4987832
• 单一同位素质量: 393.25400351
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ncc(c1NC)F
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncc(c(n1)NC)F)N1CCOCC1
• InChI: InChI=1S/C20H32FN5O2/c1-22-18-17(21)12-23-19(24-18)26-6-4-15-11-16(25-7-9-28-10-8-25)3-5-20(15,13-26)14-27-2/h12,15-16H,3-11,13-14H2,1-2H3,(H,22,23,24)/t15-,16-,20+/m1/s1
• InChIKey: ZLZYRTFJZKZJJZ-QINHECLXSA-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]-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 5-fluoro-2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.694763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8811281
• LogD (pH = 7.4): 1.0467247
• Log P: 1.8181561
• 摩尔折射率: 109.7774 cm^3
• 极化性: 40.713554 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: 2.64
• LOG S: -3.31
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5