(4aS,8aR)-6-(4-chloro-3-fluorobenzoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 846278
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)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(c(c1)F)Cl
• InChI: InChI=1S/C19H24ClFN2O3/c20-15-5-3-13(11-16(15)21)19(26)22-9-7-17-14(12-22)4-6-18(25)23(17)8-1-2-10-24/h3,5,11,14,17,24H,1-2,4,6-10,12H2/t14-,17+/m0/s1
• InChIKey: UEIGEWQVURHOLA-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.43047
• LogD (pH = 7.4): 1.4304706
• Log P: 1.4304706
• 摩尔折射率: 98.1157 cm^3
• 极化性: 37.296673 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5