(4S,4aS,8aS)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 383738
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2c(nco2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1ncoc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-18(25-13-21-14)19(23)22-12-11-20(24,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13,16-17,24H,5-6,9-12H2,1H3/t16-,17-,20+/m0/s1
• InChIKey: XEYZZYTULAXXNC-ABSDTBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6300659
• LogD (pH = 7.4): 1.6300659
• Log P: 1.630066
• 摩尔折射率: 94.4927 cm^3
• 极化性: 36.249474 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2