(4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 345372
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1([C@H]2[C@H](CN(Cc3cocc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1ccoc1
• InChI: InChI=1S/C19H24N2O2S/c22-19-4-3-16-13-20(12-15-7-10-23-14-15)8-6-18(16)21(19)9-5-17-2-1-11-24-17/h1-2,7,10-11,14,16,18H,3-6,8-9,12-13H2/t16-,18+/m0/s1
• InChIKey: JFXIXRFDUAKGTD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-furylmethyl)-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): -0.32786745
• LogD (pH = 7.4): 1.4310538
• Log P: 2.506169
• 摩尔折射率: 95.8444 cm^3
• 极化性: 36.97289 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5