(4aS,8aR)-6-(5-fluoropentyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 647241
• 分子式: C19H29FN2OS
• 平均质量: 352.5097632
• 单一同位素质量: 352.19846278
• SMILES: N1([C@H]2[C@H](CN(CC2)CCCCCF)CCC1=O)CCc1sccc1
• Canonical SMILES: FCCCCCN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H29FN2OS/c20-10-2-1-3-11-21-12-9-18-16(15-21)6-7-19(23)22(18)13-8-17-5-4-14-24-17/h4-5,14,16,18H,1-3,6-13,15H2/t16-,18+/m0/s1
• InChIKey: SJVHFTLNQFUFLQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoropentyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoropentyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoropentyl)-1-[2-(2-thienyl)ethyl]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): -0.5089309
• LogD (pH = 7.4): 0.81055576
• Log P: 2.8643312
• 摩尔折射率: 97.4296 cm^3
• 极化性: 37.57348 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8