(4S,4aS,8aS)-1-(oxane-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 416161
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: N1(C(=O)C2CCOCC2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H29NO3/c23-20(16-10-14-25-15-11-16)22-13-12-21(24,17-6-2-1-3-7-17)18-8-4-5-9-19(18)22/h1-3,6-7,16,18-19,24H,4-5,8-15H2/t18-,19-,21+/m0/s1
• InChIKey: KMDKVRBTSXDOID-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(oxane-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(oxane-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2036304
• LogD (pH = 7.4): 2.2036345
• Log P: 2.2036347
• 摩尔折射率: 97.3945 cm^3
• 极化性: 38.2791 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2