ethyl (4aS,8aR)-6-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 531484
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2C[C@]3(C(=O)OCC)[C@@H](CC2)NCCC3)c(nc(o1)CC)C
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C18H27N3O4/c1-4-14-20-12(3)15(25-14)16(22)21-10-7-13-18(11-21,8-6-9-19-13)17(23)24-5-2/h13,19H,4-11H2,1-3H3/t13-,18+/m1/s1
• InChIKey: KFDVXZCKRQWRNW-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7719464
• LogD (pH = 7.4): -1.5389906
• Log P: 0.3689652
• 摩尔折射率: 92.1958 cm^3
• 极化性: 35.677174 Å^3
• 极化表面积: 84.67 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: 0.36
• LOG S: -2.06
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5