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

• ChemBase编号: 612500
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(nns1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1nnsc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-21-20-14)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: SNRLLWRUZHIHJR-JENIJYKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32749826
• LogD (pH = 7.4): 2.0907376
• Log P: 3.132755
• 摩尔折射率: 97.6588 cm^3
• 极化性: 37.704082 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: 2.81
• LOG S: -3.1
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3