2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 817798
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(c2cc(ncn2)N)C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)NC(C)C)O
• Canonical SMILES: CC(NC(=O)CN1CC[C@@]2([C@H](C1)CN(CC2)c1ncnc(c1)N)O)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)21-16(24)10-22-5-3-17(25)4-6-23(9-13(17)8-22)15-7-14(18)19-11-20-15/h7,11-13,25H,3-6,8-10H2,1-2H3,(H,21,24)(H2,18,19,20)/t13-,17-/m1/s1
• InChIKey: FAMMAPBMEYAPLC-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[(4aR,8aR)-7-(6-aminopyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N-isopropylacetamide
• 别名: 2-[(4aR*,8aR*)-7-(6-aminopyrimidin-4-yl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.314847
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.892848
• LogD (pH = 7.4): -1.1277667
• Log P: -0.6713981
• 摩尔折射率: 98.6706 cm^3
• 极化性: 36.67782 Å^3
• 极化表面积: 107.61 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: 5
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.97
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4