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

• ChemBase编号: 629413
• 分子式: C23H29ClN4O4S2
• 平均质量: 525.08376
• 单一同位素质量: 524.13187511
• SMILES: [C@@]12(C([C@H](CC1=O)CC2)(C)C)CS(=O)(=O)NCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)C[C@@]12CC[C@H](C2(C)C)CC1=O
• InChI: InChI=1S/C23H29ClN4O4S2/c1-15(24)13-33-21-27-26-20(28(21)17-5-7-18(32-4)8-6-17)12-25-34(30,31)14-23-10-9-16(11-19(23)29)22(23,2)3/h5-8,16,25H,1,9-14H2,2-4H3/t16-,23-/m0/s1
• InChIKey: VFHIVRUDGBXQSE-HJPURHCSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.909237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0947196
• LogD (pH = 7.4): 3.0831726
• Log P: 3.094883
• 摩尔折射率: 145.9745 cm^3
• 极化性: 53.465965 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.71
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 8