(4aS,8aR)-6-(5,6-dimethylpyrimidin-4-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 762801
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)c(c(ncn1)C)C
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H28N4OS/c1-13-14(2)19-12-20-18(13)21-9-7-16-15(11-21)5-6-17(23)22(16)8-4-10-24-3/h12,15-16H,4-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: IZHJLKOBMLLZQA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5,6-dimethylpyrimidin-4-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5,6-dimethylpyrimidin-4-yl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5,6-dimethylpyrimidin-4-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): 1.45711
• LogD (pH = 7.4): 1.9196246
• Log P: 1.9305301
• 摩尔折射率: 101.2968 cm^3
• 极化性: 38.11531 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: 2.09
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5