(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 650135
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)SC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C18H26N4O3S/c1-25-9-3-7-22-15-6-8-21(12-13(15)4-5-16(22)23)17(24)14-10-19-18(26-2)20-11-14/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: YMHZOZKQUCUWSC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-{[2-(methylthio)pyrimidin-5-yl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19297722
• LogD (pH = 7.4): 0.19298053
• Log P: 0.19298057
• 摩尔折射率: 102.5703 cm^3
• 极化性: 38.885715 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6