(4S,4aS,8aS)-4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-decahydroquinolin-4-ol

• ChemBase编号: 605952
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3cnc(nc3)NC(C)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)26-22-24-14-18(15-25-22)16-27-13-12-23(28,19-8-4-3-5-9-19)20-10-6-7-11-21(20)27/h3-5,8-9,14-15,17,20-21,28H,6-7,10-13,16H2,1-2H3,(H,24,25,26)/t20-,21-,23+/m0/s1
• InChIKey: VKPSPBZEEQXYPC-QNWVGRARSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.782534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29041094
• LogD (pH = 7.4): 2.0091524
• Log P: 3.2816446
• 摩尔折射率: 114.9567 cm^3
• 极化性: 43.902344 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.24
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5