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

• ChemBase编号: 756743
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3CCOCC3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H30N2O4/c21-10-2-1-8-20-16-5-9-19(13-15(16)3-4-17(20)22)18(23)14-6-11-24-12-7-14/h14-16,21H,1-13H2/t15-,16+/m0/s1
• InChIKey: KDCTZKSGSPGQSC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(oxane-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Log P: -0.7494447
• 摩尔折射率: 91.1747 cm^3
• 极化性: 35.46769 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7494464
• LogD (pH = 7.4): -0.7494447

Provided by Chembridge

• Log P: -0.12
• LOG S: -2.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1