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

• ChemBase编号: 850025
• 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)c3occc3)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)8-11-24-18-9-10-23(14-16(18)6-7-20(24)25)21(26)19-5-2-12-27-19/h1-5,12-13,16,18H,6-11,14H2/t16-,18+/m1/s1
• InChIKey: ZPOGERTVPIQNPR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(3-fluorophenyl)ethyl]-6-(2-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): 2.012586
• LogD (pH = 7.4): 2.0125864
• Log P: 2.0125864
• 摩尔折射率: 99.2671 cm^3
• 极化性: 37.497986 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: -3.38
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4