(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644994
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C18H26N2O5/c1-24-17-7-5-15(25-17)18(23)19-10-8-14-13(12-19)4-6-16(22)20(14)9-2-3-11-21/h5,7,13-14,21H,2-4,6,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: PBMODUZBGVVVLF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methoxyfuran-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(5-methoxy-2-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3244101
• LogD (pH = 7.4): -0.32440966
• Log P: -0.32440966
• 摩尔折射率: 91.2019 cm^3
• 极化性: 35.11572 Å^3
• 极化表面积: 83.22 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6