N-cyclopentyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}methanesulfonamide

• ChemBase编号: 628661
• 分子式: C26H39NO5S
• 平均质量: 477.65656
• 单一同位素质量: 477.25489435
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)C1CCCC1
• InChI: InChI=1S/C26H39NO5S/c1-18(2)32-23-14-19(10-11-22(23)31-5)16-27(21-8-6-7-9-21)33(29,30)17-26-13-12-20(15-24(26)28)25(26,3)4/h10-11,14,18,20-21H,6-9,12-13,15-17H2,1-5H3/t20-,26-/m1/s1
• InChIKey: INHWAOALXDAQMT-FQRUVTKNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}methanesulfonamide
• IUPAC传统名: N-cyclopentyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-[(3-isopropoxy-4-methoxyphenyl)methyl]methanesulfonamide
• 别名: N-cyclopentyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-(3-isopropoxy-4-methoxybenzyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.963198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3922987
• LogD (pH = 7.4): 4.3922987
• Log P: 4.3922987
• 摩尔折射率: 129.1091 cm^3
• 极化性: 51.715984 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 5.14
• LOG S: -3.9
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6