(4aS,8aR)-1-(4-hydroxybutyl)-6-(quinoxalin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 716004
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(c3nc4c(nc3)cccc4)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-12-4-3-10-24-18-9-11-23(14-15(18)7-8-20(24)26)19-13-21-16-5-1-2-6-17(16)22-19/h1-2,5-6,13,15,18,25H,3-4,7-12,14H2/t15-,18+/m0/s1
• InChIKey: RLYFVDXZBNNWHK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(quinoxalin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(quinoxalin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-quinoxalin-2-yloctahydro-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): 1.4131798
• LogD (pH = 7.4): 1.4140543
• Log P: 1.4140655
• 摩尔折射率: 100.3572 cm^3
• 极化性: 39.657024 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5