(4S,4aS,8aS)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 575546
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: N1(C(=O)C2(COC)CCC2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H31NO3/c1-26-16-21(12-7-13-21)20(24)23-15-14-22(25,17-8-3-2-4-9-17)18-10-5-6-11-19(18)23/h2-4,8-9,18-19,25H,5-7,10-16H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: QUCMSMICUABILJ-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.7892275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9253607
• LogD (pH = 7.4): 2.9253633
• Log P: 2.9253635
• 摩尔折射率: 101.6709 cm^3
• 极化性: 40.120613 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4