N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase编号: 745020
• 分子式: C25H35NO4S
• 平均质量: 445.6147
• 单一同位素质量: 445.22867961
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)(C)C
• InChI: InChI=1S/C25H35NO4S/c1-24(2)20-12-13-25(24,23(27)14-20)17-31(28,29)26(21-8-9-21)15-18-6-10-22(11-7-18)30-16-19-4-3-5-19/h6-7,10-11,19-21H,3-5,8-9,12-17H2,1-2H3/t20-,25-/m1/s1
• InChIKey: HEWWJXOHJCLBHO-CJFMBICVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.963198
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1125956
• LogD (pH = 7.4): 4.1125956
• Log P: 4.1125956
• 摩尔折射率: 120.8195 cm^3
• 极化性: 48.462772 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.66
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8