4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 536137
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H24N2O4S/c18-24(22,23)11-3-6-16(21)19-9-7-17(8-10-19)14-5-2-1-4-13(14)12-15(17)20/h1-2,4-5,15,20H,3,6-12H2,(H2,18,22,23)
• InChIKey: WZIJKNGQTQMXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.7002325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3488732
• LogD (pH = 7.4): -0.34889206
• Log P: -0.34887278
• 摩尔折射率: 91.3605 cm^3
• 极化性: 36.22762 Å^3
• 极化表面积: 100.7 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 4