1-[(4aR,8aR)-7-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 604858
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1cnc(nc1)SCCCC)O
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C19H30N4O2S/c1-3-4-9-26-18-20-10-16(11-21-18)12-22-7-5-19(25)6-8-23(15(2)24)14-17(19)13-22/h10-11,17,25H,3-9,12-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: LPBAGGIAOFBEQZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-{[2-(butylthio)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7753091
• LogD (pH = 7.4): 0.6905588
• Log P: 0.8878845
• 摩尔折射率: 106.3853 cm^3
• 极化性: 41.138107 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6