ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 763774
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: [C@]12(CN(C(=O)c3c(c(Cl)ccc3)F)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C18H22ClFN2O3/c1-2-25-17(24)18-8-4-9-21-14(18)7-10-22(11-18)16(23)12-5-3-6-13(19)15(12)20/h3,5-6,14,21H,2,4,7-11H2,1H3/t14-,18+/m1/s1
• InChIKey: CNVYXHWNYVIVCF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(3-chloro-2-fluorobenzoyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(3-chloro-2-fluorobenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8420626
• LogD (pH = 7.4): 0.39089203
• Log P: 2.2988486
• 摩尔折射率: 92.971 cm^3
• 极化性: 35.908077 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4