(4aS,8aR)-1-methanesulfonyl-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 838294
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: [C@@]12([C@H](N(S(=O)(=O)C)CCC2)CCN(C1)c1nnc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1CC[C@@H]2[C@@](C1)(CCCN2S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H22N4O4S/c1-11-4-5-13(17-16-11)18-9-6-12-15(10-18,14(20)21)7-3-8-19(12)24(2,22)23/h4-5,12H,3,6-10H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
• InChIKey: MLKMCYVPPJHTNL-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-methanesulfonyl-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-methanesulfonyl-6-(6-methylpyridazin-3-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(6-methyl-3-pyridazinyl)-1-(methylsulfonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6120377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.331539
• LogD (pH = 7.4): -3.8097844
• Log P: -1.521494
• 摩尔折射率: 89.7672 cm^3
• 极化性: 34.36165 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.87
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2