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

• ChemBase编号: 668267
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)N2CCOCC2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-19(21-12-14-25-15-13-21)22-11-10-20(24,16-6-2-1-3-7-16)17-8-4-5-9-18(17)22/h1-3,6-7,17-18,24H,4-5,8-15H2/t17-,18-,20+/m0/s1
• InChIKey: AAAUIGANPSBTHF-CMKODMSKSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(morpholine-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(morpholine-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(4-morpholinylcarbonyl)-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.677934
• LogD (pH = 7.4): 1.6779349
• Log P: 1.6779351
• 摩尔折射率: 96.1884 cm^3
• 极化性: 37.578266 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1