(4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-decahydroquinolin-4-ol

• ChemBase编号: 347133
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)c2nsnc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1nsnc1
• InChI: InChI=1S/C18H21N3O2S/c22-17(15-12-19-24-20-15)21-11-10-18(23,13-6-2-1-3-7-13)14-8-4-5-9-16(14)21/h1-3,6-7,12,14,16,23H,4-5,8-11H2/t14-,16-,18+/m0/s1
• InChIKey: SOJFAIUVEMJXFY-QILLFSRXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(1,2,5-thiadiazol-3-ylcarbonyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4051054
• LogD (pH = 7.4): 2.405105
• Log P: 2.4051054
• 摩尔折射率: 93.7185 cm^3
• 极化性: 35.47052 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2