(4aS,8aR)-1-butyl-6-[3-(furan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 706765
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3occc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccco1
• InChI: InChI=1S/C19H28N2O3/c1-2-3-11-21-17-10-12-20(14-15(17)6-8-19(21)23)18(22)9-7-16-5-4-13-24-16/h4-5,13,15,17H,2-3,6-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: YEBZDNUXXAVBBA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[3-(furan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[3-(furan-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[3-(2-furyl)propanoyl]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): 1.4494752
• LogD (pH = 7.4): 1.4494758
• Log P: 1.4494758
• 摩尔折射率: 92.3631 cm^3
• 极化性: 35.786144 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6