(4aS,8aR)-6-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 824437
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(nc(o1)CC)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C19H29N3O4/c1-4-16-20-13(2)18(26-16)19(24)21-10-8-15-14(12-21)6-7-17(23)22(15)9-5-11-25-3/h14-15H,4-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FEHHTOQLQQGWGR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3736501
• LogD (pH = 7.4): -0.37364897
• Log P: -0.37364897
• 摩尔折射率: 97.4471 cm^3
• 极化性: 37.133495 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.59
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6