2-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 591537
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C22H27N3O3/c1-16-11-12-20(26)25(23-16)15-21(27)24-14-13-22(28,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,11-12,18-19,28H,5-6,9-10,13-15H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: YQSVVVZZBDBLCJ-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.78222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4107364
• LogD (pH = 7.4): 1.4107362
• Log P: 1.4107364
• 摩尔折射率: 107.4188 cm^3
• 极化性: 41.129814 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3