N-tert-butyl-2-(4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide

• ChemBase编号: 361281
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(CC2)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ccc(cc1)OCC(=O)NC(C)(C)C)O
• InChI: InChI=1S/C21H32N2O4/c1-20(2,3)22-19(26)14-27-16-6-4-15(5-7-16)13-23-10-8-21(9-11-23)17(24)12-18(21)25/h4-7,17-18,24-25H,8-14H2,1-3H3,(H,22,26)/t17-,18+
• InChIKey: OGLZGEBNBVNCNK-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.2704315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1365874
• LogD (pH = 7.4): -0.36536315
• Log P: 0.5895067
• 摩尔折射率: 104.6249 cm^3
• 极化性: 41.145603 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6