(4aS,8aR)-1-(4-hydroxybutyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 347399
• 分子式: C15H25F3N2O2
• 平均质量: 322.3664096
• 单一同位素质量: 322.18681271
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C15H25F3N2O2/c16-15(17,18)6-9-19-8-5-13-12(11-19)3-4-14(22)20(13)7-1-2-10-21/h12-13,21H,1-11H2/t12-,13+/m0/s1
• InChIKey: JDERNDPJQRKDDA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(3,3,3-trifluoropropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(3,3,3-trifluoropropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.171997
• LogD (pH = 7.4): -0.38259548
• Log P: 0.6305651
• 摩尔折射率: 78.0547 cm^3
• 极化性: 29.583021 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6