1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 558842
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CSCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CSCc1cc(C)cc(c1)C)O
• InChI: InChI=1S/C19H27NO3S/c1-13-7-14(2)9-15(8-13)11-24-12-18(23)20-5-3-19(4-6-20)16(21)10-17(19)22/h7-9,16-17,21-22H,3-6,10-12H2,1-2H3/t16-,17+
• InChIKey: GERPZJORDSYTEY-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: (1R*,3S*)-7-{[(3,5-dimethylbenzyl)thio]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5620353
• LogD (pH = 7.4): 1.5620353
• Log P: 1.5620353
• 摩尔折射率: 98.4356 cm^3
• 极化性: 38.16926 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4