4-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-5-tert-butylfuran-2-carboxamide

• ChemBase编号: 837044
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)16-12(6-15(24-16)17(19)23)9-20-7-10-4-13(21)14(22)5-11(10)8-20/h6,10-11,13-14,21-22H,4-5,7-9H2,1-3H3,(H2,19,23)/t10-,11+,13-,14-/m0/s1
• InChIKey: RUGYBQMFBXTNRK-XCCSTKFXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-5-tert-butylfuran-2-carboxamide
• IUPAC传统名: 4-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-5-tert-butylfuran-2-carboxamide
• 别名: 5-tert-butyl-4-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.97

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.503478
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.50615
• LogD (pH = 7.4): -0.759501
• Log P: 0.3901193
• 摩尔折射率: 91.5284 cm^3
• 极化性: 35.235775 Å^3
• 极化表面积: 99.93 Å^2