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

• ChemBase编号: 745668
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2cnncc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1ccnnc1
• InChI: InChI=1S/C20H23N3O2/c24-19(15-10-12-21-22-14-15)23-13-11-20(25,16-6-2-1-3-7-16)17-8-4-5-9-18(17)23/h1-3,6-7,10,12,14,17-18,25H,4-5,8-9,11,13H2/t17-,18-,20+/m0/s1
• InChIKey: KERLCWXSAGTIRM-CMKODMSKSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(pyridazine-4-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(pyridazine-4-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(pyridazin-4-ylcarbonyl)decahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4393544
• LogD (pH = 7.4): 1.4393607
• Log P: 1.439361
• 摩尔折射率: 97.0207 cm^3
• 极化性: 36.704338 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2