(4S,4aS,8aS)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 605401
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-21-13-18(20-14-21)26(24,25)22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13-14,16-17,23H,5-6,9-12H2,1H3/t16-,17-,19+/m0/s1
• InChIKey: NKRGOILSXUOJAB-JENIJYKNSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(1-methylimidazol-4-ylsulfonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• 极化性: 39.53407 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.7859335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.091119
• LogD (pH = 7.4): 2.091848
• Log P: 2.0918574
• 摩尔折射率: 100.5588 cm^3

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.66