(1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 602311
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(C(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)c(nc(s1)C)C
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1sc(nc1C)C)O
• InChI: InChI=1S/C16H24N2O3S/c1-10-13(22-11(2)17-10)14(20)18-7-5-16(6-8-18)12(19)9-15(16,3)21-4/h12,19H,5-9H2,1-4H3/t12-,15+/m1/s1
• InChIKey: TYCKQLPNCWTIJT-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(dimethyl-1,3-thiazole-5-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.124377854
• LogD (pH = 7.4): 0.12446633
• Log P: 0.124467485
• 摩尔折射率: 85.2958 cm^3
• 极化性: 32.810352 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2