(4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 663087
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(cc3)F)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cn1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)10-22-16-7-8-21(11-13(16)3-6-17(22)23)18(24)15-5-4-14(19)9-20-15/h4-5,9,12-13,16H,3,6-8,10-11H2,1-2H3/t13-,16+/m0/s1
• InChIKey: HHEVQMSSQKYILZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoropyridine-2-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-fluoro-2-pyridinyl)carbonyl]-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3516858
• LogD (pH = 7.4): 1.3516866
• Log P: 1.3516866
• 摩尔折射率: 88.7239 cm^3
• 极化性: 33.828526 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3