(4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-thiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 380446
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(ncs1)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C17H25N3O3S/c1-12-16(24-11-18-12)17(22)19-8-6-14-13(10-19)4-5-15(21)20(14)7-3-9-23-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VMHPOFRNNSXDBP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-thiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26792437
• LogD (pH = 7.4): -0.26791003
• Log P: -0.26790985
• 摩尔折射率: 92.7851 cm^3
• 极化性: 35.334522 Å^3
• 极化表面积: 62.74 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: 0
• Log P: -0.56
• LOG S: -2.59
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5