(4aR,8aS)-1-butyl-6-[(2-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 536716
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(O)cccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1O
• InChI: InChI=1S/C19H28N2O2/c1-2-3-11-21-17-10-12-20(13-15(17)8-9-19(21)23)14-16-6-4-5-7-18(16)22/h4-7,15,17,22H,2-3,8-14H2,1H3/t15-,17+/m1/s1
• InChIKey: JBKHZUHPLBWAHJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-[(2-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-[(2-hydroxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(2-hydroxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.3048935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8718998
• LogD (pH = 7.4): 0.49932912
• Log P: 1.3287052
• 摩尔折射率: 92.8176 cm^3
• 极化性: 36.148205 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: 2.81
• LOG S: -1.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3