(4aR,8aR)-7-[6-(4-fluorophenyl)pyridazin-3-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 556322
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1nnc(c3ccc(cc3)F)cc1)C2)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H26FN5O2/c1-25(2)20(28)27-12-10-21(29)9-11-26(13-16(21)14-27)19-8-7-18(23-24-19)15-3-5-17(22)6-4-15/h3-8,16,29H,9-14H2,1-2H3/t16-,21-/m1/s1
• InChIKey: VNLHKCCAUCCLBJ-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[6-(4-fluorophenyl)pyridazin-3-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[6-(4-fluorophenyl)pyridazin-3-yl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[6-(4-fluorophenyl)pyridazin-3-yl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1314967
• LogD (pH = 7.4): 1.1374408
• Log P: 1.1375171
• 摩尔折射率: 110.4498 cm^3
• 极化性: 42.05848 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.29
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2