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

• ChemBase编号: 621350
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)ncc(cc1F)F
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H23F2N3O3/c1-26-8-2-6-23-15-5-7-22(11-12(15)3-4-16(23)24)18(25)17-14(20)9-13(19)10-21-17/h9-10,12,15H,2-8,11H2,1H3/t12-,15+/m0/s1
• InChIKey: HSDLFDMRWAOWKZ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-1-(3-methoxypropyl)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): 0.2630691
• LogD (pH = 7.4): 0.26306954
• Log P: 0.26306954
• 摩尔折射率: 91.105 cm^3
• 极化性: 34.333515 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: -0.26
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5