(4S,4aS,8aS)-1-(5-hydroxypyrazine-2-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 679224
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-18-13-21-16(12-22-18)19(25)23-11-10-20(26,14-6-2-1-3-7-14)15-8-4-5-9-17(15)23/h1-3,6-7,12-13,15,17,26H,4-5,8-11H2,(H,22,24)/t15-,17-,20+/m0/s1
• InChIKey: SDEGFAABEZNVLG-RIFZZMRRSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(5-hydroxypyrazine-2-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(5-hydroxypyrazine-2-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 9.692907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8781736
• LogD (pH = 7.4): 1.8760267
• Log P: 1.8782011
• 摩尔折射率: 96.9229 cm^3
• 极化性: 37.325256 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2