(4aR,8aR)-2-methanesulfonyl-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 492452
• 分子式: C19H26N2O3S2
• 平均质量: 394.55134
• 单一同位素质量: 394.1384847
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(sc3c1cccc3)C)C2)O)C
• Canonical SMILES: Cc1sc2c(c1CN1CC[C@@]3([C@H](C1)CN(CC3)S(=O)(=O)C)O)cccc2
• InChI: InChI=1S/C19H26N2O3S2/c1-14-17(16-5-3-4-6-18(16)25-14)13-20-9-7-19(22)8-10-21(26(2,23)24)12-15(19)11-20/h3-6,15,22H,7-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: KZLOEHYLOZCSMJ-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7477362
• LogD (pH = 7.4): -0.05286686
• Log P: 1.301195
• 摩尔折射率: 105.0907 cm^3
• 极化性: 42.661873 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2