ethyl (4aS,8aR)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 836320
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3cc(=O)c(co3)OC)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H26N2O5/c1-3-24-17(22)18-6-4-7-19-16(18)5-8-20(12-18)10-13-9-14(21)15(23-2)11-25-13/h9,11,16,19H,3-8,10,12H2,1-2H3/t16-,18+/m1/s1
• InChIKey: JNPWWAMTBNBVJG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]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): -2.8220856
• LogD (pH = 7.4): -1.4080426
• Log P: 0.6019556
• 摩尔折射率: 94.7637 cm^3
• 极化性: 36.523632 Å^3
• 极化表面积: 77.1 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.14
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6