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

• ChemBase编号: 795646
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)CC)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)CC
• InChI: InChI=1S/C19H30N4O2/c1-2-18-20-11-15(12-21-18)13-22-9-7-17-16(14-22)5-6-19(25)23(17)8-3-4-10-24/h11-12,16-17,24H,2-10,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: ZZTZTMJWCSQWNO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethylpyrimidin-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8469424
• LogD (pH = 7.4): -0.07965392
• Log P: 0.57938683
• 摩尔折射率: 98.681 cm^3
• 极化性: 37.982944 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7