ethyl (4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 534246
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@]2(C(=O)OCC)[C@H](NCCC2)CC1
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H29N5O2/c1-3-26-17(25)19-9-5-10-21-15(19)8-11-24(12-19)18-22-14-7-4-6-13(14)16(20-2)23-18/h15,21H,3-12H2,1-2H3,(H,20,22,23)/t15-,19+/m1/s1
• InChIKey: OOEQFGSARGJTEN-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5916677
• LogD (pH = 7.4): 0.03007843
• Log P: 2.0662663
• 摩尔折射率: 103.0816 cm^3
• 极化性: 38.40296 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 4.42
• LOG S: -4.59
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5