2-(2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 478358
• 分子式: C18H26N2O6S
• 平均质量: 398.47384
• 单一同位素质量: 398.15115756
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(OCC(=O)O)cccc1)O)C
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N2O6S/c1-27(24,25)20-9-7-18(23)6-8-19(11-15(18)12-20)10-14-4-2-3-5-16(14)26-13-17(21)22/h2-5,15,23H,6-13H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: CUMZTMFMOQIZAS-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4898465
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6192384
• LogD (pH = 7.4): -3.7883508
• Log P: -3.6231725
• 摩尔折射率: 99.2421 cm^3
• 极化性: 39.707287 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.09
• LOG S: -5.41
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5