(4S,4aS,8aS)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 390758
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2c(ncs2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1ncsc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-14-18(25-13-21-14)19(23)22-12-11-20(24,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,13,16-17,24H,5-6,9-12H2,1H3/t16-,17-,20+/m0/s1
• InChIKey: JKZAHWHFCXQLHW-ABSDTBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5593917
• LogD (pH = 7.4): 2.5594053
• Log P: 2.5594058
• 摩尔折射率: 98.8983 cm^3
• 极化性: 38.043766 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.789194

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2