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

• ChemBase编号: 557887
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)7-10-23-16-8-9-22(11-15(16)5-6-17(23)24)20(25)18-19(14-3-4-14)26-12-21-18/h12-16H,3-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FWSFQFJEWXJITA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-(3-methylbutyl)octahydro-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): 1.3584936
• LogD (pH = 7.4): 1.358494
• Log P: 1.358494
• 摩尔折射率: 98.3949 cm^3
• 极化性: 37.597267 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5