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

• ChemBase编号: 369000
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)CC)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nccn1CC
• InChI: InChI=1S/C18H30N4OS/c1-3-21-11-8-19-17(21)14-20-10-7-16-15(13-20)5-6-18(23)22(16)9-4-12-24-2/h8,11,15-16H,3-7,9-10,12-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FLYYRXNBOSZTAL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-ethylimidazol-2-yl)methyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -0.8028302
• LogD (pH = 7.4): 0.6882411
• Log P: 0.98332465
• 摩尔折射率: 100.7275 cm^3
• 极化性: 39.020206 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7