(4aS,8aR)-1-butyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 447233
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3onc(c3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-4-8-21-16-7-9-20(12-14(16)5-6-17(21)22)18(23)11-15-10-13(2)19-24-15/h10,14,16H,3-9,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FWYLSGHNXDNNFS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(3-methylisoxazol-5-yl)acetyl]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): 0.5164794
• LogD (pH = 7.4): 0.51648456
• Log P: 0.5164846
• 摩尔折射率: 91.1282 cm^3
• 极化性: 34.84798 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: 1.45
• LOG S: -2.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5