(4aR,8aR)-2-[(2-fluoro-4-methoxyphenyl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 400551
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(cc(cc1)OC)F)O)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H25FN2O4S/c1-24-15-4-3-13(16(18)9-15)10-19-7-5-17(21)6-8-20(25(2,22)23)12-14(17)11-19/h3-4,9,14,21H,5-8,10-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ODUZINYZCDDHDX-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7468727
• LogD (pH = 7.4): -0.38174
• Log P: -0.23565987
• 摩尔折射率: 93.3739 cm^3
• 极化性: 37.00188 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3