(4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-pyrrole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644252
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2c[nH]cc2)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)c1c[nH]cc1
• InChI: InChI=1S/C17H25N3O3/c21-10-2-1-8-20-15-6-9-19(12-14(15)3-4-16(20)22)17(23)13-5-7-18-11-13/h5,7,11,14-15,18,21H,1-4,6,8-10,12H2/t14-,15+/m0/s1
• InChIKey: GWSKSUGEHSYSLL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23639248
• LogD (pH = 7.4): -0.23639198
• Log P: -0.23639195
• 摩尔折射率: 87.8533 cm^3
• 极化性: 33.37464 Å^3
• 极化表面积: 76.64 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: 3
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.94
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5