(4S,4aS,8aS)-4-phenyl-1-(4-propylpyrimidine-5-carbonyl)-decahydroquinolin-4-ol

• ChemBase编号: 758738
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2c(ncnc2)CCC)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-8-20-18(15-24-16-25-20)22(27)26-14-13-23(28,17-9-4-3-5-10-17)19-11-6-7-12-21(19)26/h3-5,9-10,15-16,19,21,28H,2,6-8,11-14H2,1H3/t19-,21-,23+/m0/s1
• InChIKey: HPMGPJJWAVUCEZ-IEIRFRATSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(4-propylpyrimidine-5-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(4-propylpyrimidine-5-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9897516
• LogD (pH = 7.4): 2.9897673
• Log P: 2.9897678
• 摩尔折射率: 109.798 cm^3
• 极化性: 42.146057 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4