(1R,3S)-3-(2-hydroxyethoxy)-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 416864
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: n1c(onc1CSC)CN1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
• InChI: InChI=1S/C15H25N3O4S/c1-23-10-13-16-14(22-17-13)9-18-4-2-15(3-5-18)11(20)8-12(15)21-7-6-19/h11-12,19-20H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: HIEDYNVPNZSRAI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3748631
• LogD (pH = 7.4): -0.2698677
• Log P: -0.19923726
• 摩尔折射率: 89.6438 cm^3
• 极化性: 34.519497 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.48
• LOG S: -0.29
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 7