(4S,4aS,8aS)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 789871
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3nnc(s3)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: Cc1nnc(s1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-14-20-21-18(24-14)13-22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,16-17,23H,5-6,9-13H2,1H3/t16-,17-,19+/m0/s1
• InChIKey: RBKUDQJBNWKELS-JENIJYKNSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.79086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13575915
• LogD (pH = 7.4): 1.8202375
• Log P: 2.251485
• 摩尔折射率: 98.0841 cm^3
• 极化性: 37.692863 Å^3
• 极化表面积: 49.25 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: 2.31
• LOG S: -2.67
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3