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

• ChemBase编号: 623749
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(c(cc3)O)Cl)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O4/c1-26-10-2-8-22-16-7-9-21(12-14(16)4-6-18(22)24)19(25)13-3-5-17(23)15(20)11-13/h3,5,11,14,16,23H,2,4,6-10,12H2,1H3/t14-,16+/m0/s1
• InChIKey: FICMEHXICRODRP-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.955562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0951287
• LogD (pH = 7.4): 0.5412284
• Log P: 1.1099671
• 摩尔折射率: 99.9868 cm^3
• 极化性: 38.264652 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5