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

• ChemBase编号: 467111
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2noc(c2)CCC)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-2-8-17-15-19(23-27-17)21(25)24-14-13-22(26,16-9-4-3-5-10-16)18-11-6-7-12-20(18)24/h3-5,9-10,15,18,20,26H,2,6-8,11-14H2,1H3/t18-,20-,22+/m0/s1
• InChIKey: NNYOXMAPUPMYBZ-RCZSKKKRSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(5-propyl-1,2-oxazole-3-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(5-propyl-1,2-oxazole-3-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-[(5-propyl-3-isoxazolyl)carbonyl]decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5538516
• LogD (pH = 7.4): 3.5538514
• Log P: 3.5538516
• 摩尔折射率: 104.659 cm^3
• 极化性: 39.929447 Å^3
• 极化表面积: 66.57 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: 2.71
• LOG S: -4.2
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4