(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(pyrrolidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 855070
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3CCCC3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C18H31N3O3/c22-12-4-3-10-21-16-7-11-20(13-15(16)5-6-17(21)23)18(24)14-19-8-1-2-9-19/h15-16,22H,1-14H2/t15-,16+/m0/s1
• InChIKey: MBCLVSCLYROTJG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(pyrrolidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(pyrrolidin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(pyrrolidin-1-ylacetyl)octahydro-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): -3.3025563
• LogD (pH = 7.4): -1.5431974
• Log P: -0.8731545
• 摩尔折射率: 93.394 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.0
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6