(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-(furan-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 790995
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cocc3)CC2)CCC1=O)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H21FN2O3/c21-17-3-1-2-14(10-17)11-23-18-6-8-22(12-15(18)4-5-19(23)24)20(25)16-7-9-26-13-16/h1-3,7,9-10,13,15,18H,4-6,8,11-12H2/t15-,18+/m1/s1
• InChIKey: GEYCXBYNBFKQJO-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-(furan-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-(furan-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-fluorobenzyl)-6-(3-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8039238
• LogD (pH = 7.4): 1.8039241
• Log P: 1.8039241
• 摩尔折射率: 94.6346 cm^3
• 极化性: 35.66113 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3