(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 498750
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nocc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C20H27N3O3/c24-19-7-6-16-14-22(20(25)17-10-13-26-21-17)11-9-18(16)23(19)12-8-15-4-2-1-3-5-15/h4,10,13,16,18H,1-3,5-9,11-12,14H2/t16-,18+/m0/s1
• InChIKey: LFORSXYPOFZERJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(isoxazol-3-ylcarbonyl)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): 1.6222175
• LogD (pH = 7.4): 1.622218
• Log P: 1.622218
• 摩尔折射率: 99.6352 cm^3
• 极化性: 37.430553 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: 1.32
• LOG S: -2.93
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4