(4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 436014
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-31-14-18-8-9-20(32-18)22(30)28-11-2-3-16-13-27(12-10-19(16)28)21(29)15-4-6-17(7-5-15)23(24,25)26/h4-9,16,19H,2-3,10-14H2,1H3/t16-,19+/m1/s1
• InChIKey: IDBNFEFKTWHUSG-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[5-(methoxymethyl)-2-furoyl]-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5633452
• LogD (pH = 7.4): 2.5633454
• Log P: 2.5633454
• 摩尔折射率: 112.4176 cm^3
• 极化性: 41.29477 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 2.21
• LOG S: -5.5
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3