1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 705628
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C21H26N2O4/c24-19-14-16(27-22-19)10-11-20(25)23-13-12-21(26,15-6-2-1-3-7-15)17-8-4-5-9-18(17)23/h1-3,6-7,14,17-18,26H,4-5,8-13H2,(H,22,24)/t17-,18-,21+/m0/s1
• InChIKey: BEPZDQJYKQBORU-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: (4S*,4aS*,8aS*)-1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3557947
• LogD (pH = 7.4): 1.1452732
• Log P: 2.4810686
• 摩尔折射率: 101.7346 cm^3
• 极化性: 38.993393 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4