(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 576574
• 分子式: C15H22FN5O
• 平均质量: 307.3664832
• 单一同位素质量: 307.18083857
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(cn1)F
• InChI: InChI=1S/C15H22FN5O/c1-17-5-7-21-13-4-6-20(10-11(13)2-3-14(21)22)15-18-8-12(16)9-19-15/h8-9,11,13,17H,2-7,10H2,1H3/t11-,13+/m0/s1
• InChIKey: VIXWDARZJJHZQB-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0406075
• LogD (pH = 7.4): -1.9892502
• Log P: 0.14012916
• 摩尔折射率: 82.4001 cm^3
• 极化性: 30.932238 Å^3
• 极化表面积: 61.36 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: 1.31
• LOG S: -2.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4