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

• ChemBase编号: 526641
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-19-14-15(10-12-23-19)20(25)24-13-11-21(26,16-6-2-1-3-7-16)17-8-4-5-9-18(17)24/h1-3,6-7,10,12,14,17-18,26H,4-5,8-9,11,13H2,(H2,22,23)/t17-,18-,21+/m0/s1
• InChIKey: XQZYKQJRNHCGOV-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(2-aminopyridine-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(2-aminopyridine-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(2-aminoisonicotinoyl)-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0648751
• LogD (pH = 7.4): 2.182911
• Log P: 2.1846626
• 摩尔折射率: 102.1713 cm^3
• 极化性: 38.727222 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2