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

• ChemBase编号: 456543
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C17H26N4OS/c1-13-6-8-18-17(19-13)20-10-7-15-14(12-20)4-5-16(22)21(15)9-3-11-23-2/h6,8,14-15H,3-5,7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UVBDUGFAQXIWLI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4834187
• LogD (pH = 7.4): 1.5012053
• Log P: 1.5014372
• 摩尔折射率: 95.8881 cm^3
• 极化性: 36.355564 Å^3
• 极化表面积: 49.33 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: 2.75
• LOG S: -3.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5