(4aR,8aR)-7-(4,6-dimethoxypyrimidin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 711750
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: COc1cc(OC)nc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H27N5O4/c1-20(2)16(23)22-8-6-17(24)5-7-21(10-12(17)11-22)15-18-13(25-3)9-14(19-15)26-4/h9,12,24H,5-8,10-11H2,1-4H3/t12-,17-/m1/s1
• InChIKey: APJRFBNVODXBDB-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(4,6-dimethoxypyrimidin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(4,6-dimethoxypyrimidin-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(4,6-dimethoxypyrimidin-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16723813
• LogD (pH = 7.4): 0.19323061
• Log P: 0.19357254
• 摩尔折射率: 97.613 cm^3
• 极化性: 36.581627 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.9
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 3