(4aR,8aR)-2-methanesulfonyl-7-(6-methylpyridazin-3-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 819015
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nnc(cc1)C)C2)O)C
• Canonical SMILES: Cc1ccc(nn1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H22N4O3S/c1-11-3-4-13(16-15-11)17-7-5-14(19)6-8-18(22(2,20)21)10-12(14)9-17/h3-4,12,19H,5-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: RRCCSBNNYRZNDP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-(6-methylpyridazin-3-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-(6-methylpyridazin-3-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(6-methylpyridazin-3-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5591486
• LogD (pH = 7.4): -1.5260962
• Log P: -1.5256581
• 摩尔折射率: 85.1916 cm^3
• 极化性: 32.57468 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.58
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1