(4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 455450
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncc(cc2)CC)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H31N3O2/c1-2-16-5-7-18(21-13-16)15-22-11-9-19-17(14-22)6-8-20(25)23(19)10-3-4-12-24/h5,7,13,17,19,24H,2-4,6,8-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: LSGXGFMDTCXVSR-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0076162
• LogD (pH = 7.4): 0.68914926
• Log P: 1.1489178
• 摩尔折射率: 99.7285 cm^3
• 极化性: 38.868736 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7