(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(oxan-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 663049
• 分子式: C17H30N2O2S
• 平均质量: 326.4973
• 单一同位素质量: 326.20279921
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCOCC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1CCOCC1
• InChI: InChI=1S/C17H30N2O2S/c1-22-12-2-8-19-16-5-9-18(15-6-10-21-11-7-15)13-14(16)3-4-17(19)20/h14-16H,2-13H2,1H3/t14-,16+/m0/s1
• InChIKey: KHUXQBGFWKBKFR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(oxan-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(oxan-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-(tetrahydro-2H-pyran-4-yl)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): -2.7547195
• LogD (pH = 7.4): -1.6991043
• Log P: 0.6848572
• 摩尔折射率: 92.6633 cm^3
• 极化性: 36.34174 Å^3
• 极化表面积: 32.78 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: 3.39
• LOG S: -4.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5