(4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 374294
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)c2c(occ2)ccn1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc2c1cco2
• InChI: InChI=1S/C19H25N3O2S/c1-25-12-2-9-22-16-6-10-21(13-14(16)3-4-18(22)23)19-15-7-11-24-17(15)5-8-20-19/h5,7-8,11,14,16H,2-4,6,9-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: BUKXTDHRUGOOPT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-furo[3,2-c]pyridin-4-yl-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9067755
• LogD (pH = 7.4): 2.146495
• Log P: 2.1506999
• 摩尔折射率: 101.684 cm^3
• 极化性: 39.859413 Å^3
• 极化表面积: 49.58 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: 2.45
• LOG S: -3.91
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5