(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 379294
• 分子式: C16H23FN4O
• 平均质量: 306.3784232
• 单一同位素质量: 306.1855896
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1F
• InChI: InChI=1S/C16H23FN4O/c1-18-8-10-21-14-6-9-20(11-12(14)4-5-15(21)22)16-13(17)3-2-7-19-16/h2-3,7,12,14,18H,4-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: TZMNLBGGOJUZLC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoropyridin-2-yl)-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): -2.4360676
• LogD (pH = 7.4): -1.3679588
• Log P: 0.7616386
• 摩尔折射率: 83.9464 cm^3
• 极化性: 31.788193 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4