(4aS,8aR)-6-(3-cyclopentylpropanoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 757913
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC3CCCC3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C20H34N2O3/c23-14-4-3-12-22-18-11-13-21(15-17(18)8-10-20(22)25)19(24)9-7-16-5-1-2-6-16/h16-18,23H,1-15H2/t17-,18+/m0/s1
• InChIKey: YXLBZHRLUOOMSI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-cyclopentylpropanoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-cyclopentylpropanoyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-cyclopentylpropanoyl)-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): 1.131652
• LogD (pH = 7.4): 1.1316532
• Log P: 1.1316532
• 摩尔折射率: 98.2013 cm^3
• 极化性: 38.424145 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7