(4aR,8aR)-2-[(2-aminopyridin-3-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 663873
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(nccc1)N)O)C
• Canonical SMILES: Nc1ncccc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C15H24N4O3S/c1-23(21,22)19-8-5-15(20)4-7-18(10-13(15)11-19)9-12-3-2-6-17-14(12)16/h2-3,6,13,20H,4-5,7-11H2,1H3,(H2,16,17)/t13-,15-/m1/s1
• InChIKey: URXMRUXPQTWZDH-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.550273
• LogD (pH = 7.4): -1.9398646
• Log P: -1.6728314
• 摩尔折射率: 89.5513 cm^3
• 极化性: 35.02468 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.28
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2