(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 715549
• 分子式: C22H25FN2O2S
• 平均质量: 400.5095032
• 单一同位素质量: 400.16207727
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3sc(cc3)C)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2S/c1-15-6-8-20(28-15)22(27)24-12-11-19-17(14-24)7-9-21(26)25(19)13-10-16-4-2-3-5-18(16)23/h2-6,8,17,19H,7,9-14H2,1H3/t17-,19+/m1/s1
• InChIKey: BFBWFNSVIAQSNR-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-6-[(5-methyl-2-thienyl)carbonyl]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): 3.5110817
• LogD (pH = 7.4): 3.511082
• Log P: 3.511082
• 摩尔折射率: 108.8224 cm^3
• 极化性: 41.04213 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4