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

• ChemBase编号: 444969
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H24N4O2/c27-21(15-10-11-18-19(14-15)24-25-23-18)26-13-12-22(28,16-6-2-1-3-7-16)17-8-4-5-9-20(17)26/h1-3,6-7,10-11,14,17,20,28H,4-5,8-9,12-13H2,(H,23,24,25)/t17-,20-,22+/m0/s1
• InChIKey: HTINCZCBBBEGFW-RBDMOPTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9640045
• LogD (pH = 7.4): 2.9033415
• Log P: 2.9648397
• 摩尔折射率: 107.3144 cm^3
• 极化性: 41.929966 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2