(4S,4aS,8aR)-4-phenyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-decahydroquinolin-4-ol

• ChemBase编号: 635669
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)cc(no1)C(C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)18-14-20(27-23-18)21(25)24-13-12-22(26,16-8-4-3-5-9-16)17-10-6-7-11-19(17)24/h3-5,8-9,14-15,17,19,26H,6-7,10-13H2,1-2H3/t17-,19+,22+/m0/s1
• InChIKey: XGZMQTJTABODCI-LRXVAGHRSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-4-phenyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-[(3-isopropyl-5-isoxazolyl)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): 3.2962415
• LogD (pH = 7.4): 3.296242
• Log P: 3.2962422
• 摩尔折射率: 104.4267 cm^3
• 极化性: 39.926678 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3