(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 687826
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)ncc(cc1F)F
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H22F2N4O2/c1-20-5-7-23-14-4-6-22(10-11(14)2-3-15(23)24)17(25)16-13(19)8-12(18)9-21-16/h8-9,11,14,20H,2-7,10H2,1H3/t11-,14+/m0/s1
• InChIKey: IQSPHLNSNUAUIC-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2950351
• LogD (pH = 7.4): -2.2436972
• Log P: -0.114318095
• 摩尔折射率: 87.9205 cm^3
• 极化性: 33.288513 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4