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

• ChemBase编号: 748531
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C21H28N2O3/c24-20-7-6-17-14-22(21(25)18-10-13-26-15-18)11-9-19(17)23(20)12-8-16-4-2-1-3-5-16/h4,10,13,15,17,19H,1-3,5-9,11-12,14H2/t17-,19+/m0/s1
• InChIKey: ORRPVTLCEDBRJB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(furan-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(furan-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(3-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0120673
• LogD (pH = 7.4): 2.0120678
• Log P: 2.0120678
• 摩尔折射率: 101.0786 cm^3
• 极化性: 38.285492 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4