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

• ChemBase编号: 582592
• 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(CC2)Cc2nc(ncc2)CC)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C19H30N4O2/c1-2-18-20-9-7-16(21-18)14-22-11-8-17-15(13-22)5-6-19(25)23(17)10-3-4-12-24/h7,9,15,17,24H,2-6,8,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: FLPVAUJLQWNSHC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethylpyrimidin-4-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): -1.1059715
• LogD (pH = 7.4): 0.46409535
• Log P: 0.7384973
• 摩尔折射率: 98.1588 cm^3
• 极化性: 37.9835 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