N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase编号: 850409
• 分子式: C26H35FN4O3S2
• 平均质量: 534.7095032
• 单一同位素质量: 534.21346122
• SMILES: [C@]12(C([C@@H](CC1=O)CC2)(C)C)CS(=O)(=O)NCc1n(c(nn1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1SCC1CCCCC1)CNS(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O
• InChI: InChI=1S/C26H35FN4O3S2/c1-25(2)19-12-13-26(25,22(32)14-19)17-36(33,34)28-15-23-29-30-24(35-16-18-6-4-3-5-7-18)31(23)21-10-8-20(27)9-11-21/h8-11,18-19,28H,3-7,12-17H2,1-2H3/t19-,26-/m1/s1
• InChIKey: OTUKXGWYBPXXKY-NIYFSFCBSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.915379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.697272
• LogD (pH = 7.4): 4.6858854
• Log P: 4.697434
• 摩尔折射率: 151.4398 cm^3
• 极化性: 55.63639 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.03
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 8