(4aS,8aR)-6-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636694
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-3-7-22-15-6-8-21(11-13(15)4-5-16(22)23)17(24)9-14-10-19-12(2)20-18(14)25/h10,13,15H,3-9,11H2,1-2H3,(H,19,20,25)/t13-,15+/m0/s1
• InChIKey: MTXFDYGSGVJIKH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9443141
• LogD (pH = 7.4): -0.9497807
• Log P: -0.9442014
• 摩尔折射率: 93.2238 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.13
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4