(4aS,8aR)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 473710
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)c(noc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c23-17(14-11-26-21-16(14)13-5-2-1-3-6-13)22-10-7-15-19(12-22,18(24)25)8-4-9-20-15/h1-3,5-6,11,15,20H,4,7-10,12H2,(H,24,25)/t15-,19+/m1/s1
• InChIKey: GBGCBFYQFQEFAA-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(3-phenyl-4-isoxazolyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5676515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0285705
• LogD (pH = 7.4): -1.0249299
• Log P: -1.0247102
• 摩尔折射率: 94.6383 cm^3
• 极化性: 37.271324 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.06
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3