(4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 495224
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)SCC)O
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H30N4O2S/c1-2-27-19-21-10-15(11-22-19)12-23-8-6-20(26)7-9-24(14-17(20)13-23)18(25)16-4-3-5-16/h10-11,16-17,26H,2-9,12-14H2,1H3/t17-,20-/m1/s1
• InChIKey: AHQQCTBSOIIAPA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-{[2-(ethylthio)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3885765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51823825
• LogD (pH = 7.4): 0.947756
• Log P: 1.1451583
• 摩尔折射率: 109.2605 cm^3
• 极化性: 42.252518 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5