(4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 423876
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H25N3O3/c1-2-8-21-14-7-9-20(10-13(14)5-6-15(21)22)18(23)16-17(12-3-4-12)24-11-19-16/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: QJSKDHNZBZTRSN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6269058
• LogD (pH = 7.4): 0.6269062
• Log P: 0.6269063
• 摩尔折射率: 89.2453 cm^3
• 极化性: 33.931465 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4