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

• ChemBase编号: 780636
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C(CC)CC)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: CCC(C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H29FN2O2/c1-3-16(4-2)21(26)23-12-11-19-17(14-23)7-10-20(25)24(19)13-15-5-8-18(22)9-6-15/h5-6,8-9,16-17,19H,3-4,7,10-14H2,1-2H3/t17-,19+/m1/s1
• InChIKey: ULFUSAORFWKWFN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2-ethylbutanoyl)-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2-ethylbutanoyl)-1-[(4-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2-ethylbutanoyl)-1-(4-fluorobenzyl)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): 2.942162
• LogD (pH = 7.4): 2.9421637
• Log P: 2.9421637
• 摩尔折射率: 99.8541 cm^3
• 极化性: 38.570858 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3