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

• ChemBase编号: 368089
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)N1CCOCC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c21-10-2-1-6-20-15-5-7-19(13-14(15)3-4-16(20)22)17(23)18-8-11-24-12-9-18/h14-15,21H,1-13H2/t14-,15+/m0/s1
• InChIKey: ZXCWHLCNNMUGBB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(morpholine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(morpholine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(morpholin-4-ylcarbonyl)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): -1.2751452
• LogD (pH = 7.4): -1.2751443
• Log P: -1.2751443
• 摩尔折射率: 89.9686 cm^3
• 极化性: 34.789566 Å^3
• 极化表面积: 73.32 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.67
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4