3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 737324
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-12-4-7-15(26(20,24)25)11-17(12)22-18(23)21-9-8-13-5-6-14-10-16(13)19(14,2)3/h4-5,7,11,14,16H,6,8-10H2,1-3H3,(H2,20,24,25)(H2,21,22,23)/t14-,16-/m0/s1
• InChIKey: KJIXRJPKYQAEPO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-{[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)carbonyl]amino}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315814
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5486615
• LogD (pH = 7.4): 2.5482006
• Log P: 2.5486674
• 摩尔折射率: 104.6842 cm^3
• 极化性: 40.10992 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.73
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5