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

• ChemBase编号: 412442
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: O=C(c1ccoc1)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c22-18-4-2-1-3-15(18)7-11-24-19-8-10-23(13-16(19)5-6-20(24)25)21(26)17-9-12-27-14-17/h1-4,9,12,14,16,19H,5-8,10-11,13H2/t16-,19+/m1/s1
• InChIKey: BLPFPIFJCFLSKP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(furan-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(furan-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-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): 2.092585
• LogD (pH = 7.4): 2.0925853
• Log P: 2.0925853
• 摩尔折射率: 99.3896 cm^3
• 极化性: 37.49456 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4