(4aS,8aR)-6-cyclopentanecarbonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 413264
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3CCCC3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-15-6-8-18(26-15)10-13-23-19-11-12-22(14-17(19)7-9-20(23)24)21(25)16-4-2-3-5-16/h6,8,16-17,19H,2-5,7,9-14H2,1H3/t17-,19+/m0/s1
• InChIKey: ACOWXNKYOMBCFL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-cyclopentanecarbonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-cyclopentanecarbonyl-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclopentylcarbonyl)-1-[2-(5-methyl-2-furyl)ethyl]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): 1.6555018
• LogD (pH = 7.4): 1.6555035
• Log P: 1.6555035
• 摩尔折射率: 100.2415 cm^3
• 极化性: 38.66391 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: 3.13
• LOG S: -4.49
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4