(4aS,8aR)-1-(3-aminopropyl)-6-[6-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 667744
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(F)(F)F)ccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c18-17(19,20)14-3-1-4-15(22-14)23-10-7-13-12(11-23)5-6-16(25)24(13)9-2-8-21/h1,3-4,12-13H,2,5-11,21H2/t12-,13+/m0/s1
• InChIKey: OARHIDIGVRKARZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[6-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[6-(trifluoromethyl)pyridin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[6-(trifluoromethyl)pyridin-2-yl]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): -1.499324
• LogD (pH = 7.4): -0.7742052
• Log P: 1.5100148
• 摩尔折射率: 89.4225 cm^3
• 极化性: 33.210583 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4