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

• ChemBase编号: 366830
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)NC)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H27N5O2S/c1-19-18-20-10-14(11-21-18)17(25)22-8-6-15-13(12-22)4-5-16(24)23(15)7-3-9-26-2/h10-11,13,15H,3-9,12H2,1-2H3,(H,19,20,21)/t13-,15+/m0/s1
• InChIKey: RVFHJSSADHZZFB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032699298
• LogD (pH = 7.4): 0.03279248
• Log P: 0.032793667
• 摩尔折射率: 105.9336 cm^3
• 极化性: 39.301918 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6