(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 355173
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1([C@H]2[C@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-12-4-3-10-23-20-9-11-22(15-18(20)7-8-21(23)25)19-13-16-5-1-2-6-17(16)14-19/h1-2,5-6,18-20,24H,3-4,7-15H2/t18-,20+/m0/s1
• InChIKey: LRHZECPWPCSJMW-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,3-dihydro-1H-inden-2-yl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6983078
• LogD (pH = 7.4): -0.5149474
• Log P: 1.715445
• 摩尔折射率: 100.5002 cm^3
• 极化性: 38.964096 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5