(4aR,8aR)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 666473
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(on1)C1CCCC1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O4S/c1-26(23,24)21-9-7-17(22)6-8-20(10-14(17)11-21)12-15-18-16(25-19-15)13-4-2-3-5-13/h13-14,22H,2-12H2,1H3/t14-,17-/m1/s1
• InChIKey: MKQGPXHQAVDMEX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37802607
• LogD (pH = 7.4): -0.11106799
• Log P: -0.10633983
• 摩尔折射率: 97.863 cm^3
• 极化性: 38.356174 Å^3
• 极化表面积: 99.77 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: 0.54
• LOG S: -1.46
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3