(4aS,8aR)-1-(3-methoxypropyl)-6-(2-methyl-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 825207
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4cc(oc4cc3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H28N2O4/c1-15-12-18-13-16(4-6-20(18)28-15)22(26)23-10-8-19-17(14-23)5-7-21(25)24(19)9-3-11-27-2/h4,6,12-13,17,19H,3,5,7-11,14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: AKQSJMSMDNSLBG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methyl-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methyl-1-benzofuran-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(2-methyl-1-benzofuran-5-yl)carbonyl]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): 1.1681719
• LogD (pH = 7.4): 1.1681725
• Log P: 1.1681725
• 摩尔折射率: 107.1919 cm^3
• 极化性: 41.84417 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.43
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5