(4aR,8aR)-2-methanesulfonyl-7-(2-methoxypyridine-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 662891
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cc(ncc3)OC)C2)(CC1)O)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H23N3O5S/c1-24-14-9-12(3-6-17-14)15(20)18-7-4-16(21)5-8-19(25(2,22)23)11-13(16)10-18/h3,6,9,13,21H,4-5,7-8,10-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: JOUZSKUFCOVKJH-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6450065
• LogD (pH = 7.4): -1.6449814
• Log P: -1.644981
• 摩尔折射率: 91.6432 cm^3
• 极化性: 35.963493 Å^3
• 极化表面积: 100.04 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: -0.15
• LOG S: -3.08
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 2