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

• ChemBase编号: 765624
• 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)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)10-21-16-6-7-20(11-14(16)4-5-17(21)22)18(23)9-15-8-13(3)19-24-15/h8,12,14,16H,4-7,9-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: HFMCMUFTBJSPAQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(3-methyl-5-isoxazolyl)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): 0.43688324
• LogD (pH = 7.4): 0.43688872
• Log P: 0.43688878
• 摩尔折射率: 90.9988 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.72
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4