N-cyclooctyl-4-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 615168
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C17H30N2O4/c20-14-10-11-19(12-15(14)21)17(23)9-8-16(22)18-13-6-4-2-1-3-5-7-13/h13-15,20-21H,1-12H2,(H,18,22)/t14-,15-/m0/s1
• InChIKey: VTFSNZJDAHSHDX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclooctyl-4-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclooctyl-4-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Log P: -0.025167225
• 摩尔折射率: 86.9091 cm^3
• 极化性: 34.281513 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.643141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.025167365
• LogD (pH = 7.4): -0.025167475

Provided by Chembridge

• Log P: 0.73
• LOG S: -2.2
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3