(4S,4aS,8aS)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 634846
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(onc1Cc1ccccc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O[C@]1(CCN([C@@H]2[C@@H]1CCCC2)Cc1onc(n1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-25(20-11-5-2-6-12-20)15-16-28(22-14-8-7-13-21(22)25)18-24-26-23(27-30-24)17-19-9-3-1-4-10-19/h1-6,9-12,21-22,29H,7-8,13-18H2/t21-,22-,25+/m0/s1
• InChIKey: OHZLJIFJIRQVBP-WRALFONMSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2164884
• LogD (pH = 7.4): 3.931682
• Log P: 4.4175
• 摩尔折射率: 118.2746 cm^3
• 极化性: 45.484257 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.63
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5