6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 383617
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)c1c(=O)[nH]c(cc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1nn(c(c1CNC(=O)c1ccc([nH]c1=O)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C)C
• InChI: InChI=1S/C29H37N5O3/c1-19-24(20(2)33(3)32-19)17-30-27(35)23-14-13-22(31-28(23)36)18-34-16-15-29(37,21-9-5-4-6-10-21)25-11-7-8-12-26(25)34/h4-6,9-10,13-14,25-26,37H,7-8,11-12,15-18H2,1-3H3,(H,30,35)(H,31,36)/t25-,26-,29+/m0/s1
• InChIKey: QFQKNAFDTFZJKL-QXTIUPHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186467
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.127866
• LogD (pH = 7.4): 0.62707996
• Log P: 1.587481
• 摩尔折射率: 157.5698 cm^3
• 极化性: 55.210003 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.98
• LOG S: -6.47
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 6