1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 526141
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)C)O)nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncc(c(n1)C)C(=O)C)O
• InChI: InChI=1S/C17H24N4O3/c1-11-15(12(2)22)8-18-16(19-11)21-7-5-17(24)4-6-20(13(3)23)9-14(17)10-21/h8,14,24H,4-7,9-10H2,1-3H3/t14-,17-/m0/s1
• InChIKey: AEVPLQBIXGHUHD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(5-acetyl-4-methylpyrimidin-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: 1-{2-[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.368692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1061163
• LogD (pH = 7.4): -1.1048057
• Log P: -1.1047889
• 摩尔折射率: 90.5838 cm^3
• 极化性: 34.019695 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.28
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2