(4aS,8aR)-1-butyl-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 773241
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccc(cc3)CO)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H30N2O3/c1-2-3-11-23-19-10-12-22(14-18(19)8-9-20(23)25)21(26)13-16-4-6-17(15-24)7-5-16/h4-7,18-19,24H,2-3,8-15H2,1H3/t18-,19+/m0/s1
• InChIKey: BOHIRNCADUVBQA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-{[4-(hydroxymethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3332176
• LogD (pH = 7.4): 1.3332181
• Log P: 1.3332182
• 摩尔折射率: 102.0331 cm^3
• 极化性: 39.523174 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6