(3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 854712
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O4S/c1-14-5-7-15(8-6-14)20(9-3-4-10-20)19-21-18(27-22-19)11-23(2)16-12-28(25,26)13-17(16)24/h5-8,16-17,24H,3-4,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FGIGZXFXTZBMSN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3142579
• LogD (pH = 7.4): 2.3478312
• Log P: 2.3482769
• 摩尔折射率: 117.1355 cm^3
• 极化性: 41.86983 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.22
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5