ethyl (4aS,8aR)-6-[2-(methylsulfanyl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 518595
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: [C@]12(CN(c3nc(ncc3)SC)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ccnc(n1)SC
• InChI: InChI=1S/C16H24N4O2S/c1-3-22-14(21)16-7-4-8-17-12(16)6-10-20(11-16)13-5-9-18-15(19-13)23-2/h5,9,12,17H,3-4,6-8,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: SSQHCEWAXFZSQZ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[2-(methylsulfanyl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[2-(methylsulfanyl)pyrimidin-4-yl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[2-(methylthio)-4-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2059542
• LogD (pH = 7.4): 0.5236528
• Log P: 2.3401036
• 摩尔折射率: 93.1893 cm^3
• 极化性: 35.696625 Å^3
• 极化表面积: 67.35 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: 2.47
• LOG S: -2.75
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5