(4aS,8aR)-1-(3-aminopropyl)-6-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 702952
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(=O)nccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H25N5O3/c18-6-1-9-22-14-5-10-20(11-13(14)3-4-15(22)23)16(24)12-21-8-2-7-19-17(21)25/h2,7-8,13-14H,1,3-6,9-12,18H2/t13-,14+/m0/s1
• InChIKey: BUMUUYYSIYLBTA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(2-oxopyrimidin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(2-oxopyrimidin-1(2H)-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.233849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5246162
• LogD (pH = 7.4): -4.800306
• Log P: -2.5160964
• 摩尔折射率: 92.8533 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 99.31 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.9
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5