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

• ChemBase编号: 551683
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncc3)cccc4)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-14-4-3-12-24-19-10-13-23(15-16(19)7-8-21(24)26)20-9-11-22-18-6-2-1-5-17(18)20/h1-2,5-6,9,11,16,19,25H,3-4,7-8,10,12-15H2/t16-,19+/m0/s1
• InChIKey: UGWJOUFFHVNNOU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(quinolin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(quinolin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-quinolin-4-yloctahydro-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): 0.33489704
• LogD (pH = 7.4): 0.99821526
• Log P: 1.65143
• 摩尔折射率: 102.5726 cm^3
• 极化性: 40.551064 Å^3
• 极化表面积: 56.67 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: 2.06
• LOG S: -3.54
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5