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

• ChemBase编号: 669056
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(=O)nccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H26N4O4/c1-26-11-3-9-22-15-6-10-20(12-14(15)4-5-16(22)23)17(24)13-21-8-2-7-19-18(21)25/h2,7-8,14-15H,3-6,9-13H2,1H3/t14-,15+/m0/s1
• InChIKey: SRTKLSVWSYHVJP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(2-oxopyrimidin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-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: 0
• LogD (pH = 5.5): -1.7660886
• LogD (pH = 7.4): -1.766088
• Log P: -1.766088
• 摩尔折射率: 95.947 cm^3
• 极化性: 36.579266 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.5
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6