2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 846082
• 分子式: C16H24N2O6S
• 平均质量: 372.43656
• 单一同位素质量: 372.1355075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(=O)c(co1)OC)O)C
• Canonical SMILES: COc1coc(cc1=O)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N2O6S/c1-23-15-11-24-13(7-14(15)19)10-17-5-3-16(20)4-6-18(25(2,21)22)9-12(16)8-17/h7,11-12,20H,3-6,8-10H2,1-2H3/t12-,16-/m1/s1
• InChIKey: YWGGXWGQPGSQFA-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.385323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4971547
• LogD (pH = 7.4): -1.8346562
• Log P: -1.8142413
• 摩尔折射率: 93.8373 cm^3
• 极化性: 36.563774 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.68
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 3