ethyl (4aS,8aR)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 326500
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H23N3O5S/c1-3-22-14(19)15-6-4-7-16-13(15)5-8-18(10-15)24(20,21)12-9-17-23-11(12)2/h9,13,16H,3-8,10H2,1-2H3/t13-,15+/m1/s1
• InChIKey: LVCSUTWMOVWAIV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(5-methyl-1,2-oxazol-4-ylsulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(5-methyl-4-isoxazolyl)sulfonyl]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): -3.2687356
• LogD (pH = 7.4): -2.033748
• Log P: -0.12840083
• 摩尔折射率: 87.621 cm^3
• 极化性: 34.595413 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.96
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4