(4aR,8aR)-2-methanesulfonyl-7-[(5-propylfuran-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 391696
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(cc1)CCC)O)C
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H28N2O4S/c1-3-4-15-5-6-16(23-15)13-18-9-7-17(20)8-10-19(24(2,21)22)12-14(17)11-18/h5-6,14,20H,3-4,7-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: DBWZRFUCYNSWDW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(5-propylfuran-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(5-propylfuran-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-[(5-propyl-2-furyl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.098125
• LogD (pH = 7.4): -0.41754988
• Log P: 0.0062084896
• 摩尔折射率: 93.3599 cm^3
• 极化性: 37.09263 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.05
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4