(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 676678
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)c1ncccc1F
• InChI: InChI=1S/C19H27FN4O/c20-16-2-1-8-22-19(16)23-11-7-17-15(13-23)3-4-18(25)24(17)12-14-5-9-21-10-6-14/h1-2,8,14-15,17,21H,3-7,9-13H2/t15-,17+/m0/s1
• InChIKey: XETHHLFCMMMZEY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoropyridin-2-yl)-1-(piperidin-4-ylmethyl)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): -2.0078542
• LogD (pH = 7.4): -1.3234227
• Log P: 1.2304009
• 摩尔折射率: 96.1964 cm^3
• 极化性: 36.574055 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3