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

• ChemBase编号: 712167
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-14-4-3-12-24-19-10-13-23(15-17(19)7-8-20(24)26)21-18-6-2-1-5-16(18)9-11-22-21/h1-2,5-6,9,11,17,19,25H,3-4,7-8,10,12-15H2/t17-,19+/m0/s1
• InChIKey: YVEFWDPKOKWHIP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(isoquinolin-1-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(isoquinolin-1-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-isoquinolin-1-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): 0.78824943
• LogD (pH = 7.4): 1.7768505
• Log P: 1.8600372
• 摩尔折射率: 103.2581 cm^3
• 极化性: 40.548893 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: 2.0
• LOG S: -3.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5