(4aS,8aR)-1-butyl-6-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 413773
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(=O)cccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H27N3O3/c1-2-3-11-22-16-9-12-21(13-15(16)7-8-18(22)24)19(25)14-20-10-5-4-6-17(20)23/h4-6,10,15-16H,2-3,7-9,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: YCPRWZNBXBFHAC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291456
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20809467
• LogD (pH = 7.4): 0.2080951
• Log P: 0.20809512
• 摩尔折射率: 96.8782 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5