1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 448184
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-24-13-14-25-15-19(22)21-12-11-20(23,16-7-3-2-4-8-16)17-9-5-6-10-18(17)21/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3/t17-,18-,20+/m0/s1
• InChIKey: AURLGJDEQSHAGL-CMKODMSKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (4S*,4aS*,8aS*)-1-[(2-methoxyethoxy)acetyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5615319
• LogD (pH = 7.4): 1.5615318
• Log P: 1.5615319
• 摩尔折射率: 96.1407 cm^3
• 极化性: 37.864697 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6