ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 666963
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@]12(CN(c3nc(ccn3)OC)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1nccc(n1)OC
• InChI: InChI=1S/C16H24N4O3/c1-3-23-14(21)16-7-4-8-17-12(16)6-10-20(11-16)15-18-9-5-13(19-15)22-2/h5,9,12,17H,3-4,6-8,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: VDQBIBPPTNBWPP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6088188
• LogD (pH = 7.4): -0.25310072
• Log P: 1.5542153
• 摩尔折射率: 86.8936 cm^3
• 极化性: 33.3242 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.29
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5