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

• ChemBase编号: 521754
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1([C@H]2[C@H](CN(C(=O)CC3CCCC3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H32N2O3/c22-12-4-3-10-21-17-9-11-20(14-16(17)7-8-18(21)23)19(24)13-15-5-1-2-6-15/h15-17,22H,1-14H2/t16-,17+/m0/s1
• InChIKey: SKPKRVICOOVCFO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-cyclopentylacetyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-cyclopentylacetyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclopentylacetyl)-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): 0.6870829
• LogD (pH = 7.4): 0.6870845
• Log P: 0.68708456
• 摩尔折射率: 93.6003 cm^3
• 极化性: 36.586273 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: 1.74
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6