(4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 780038
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(nc(nc3)N)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)9-23-15-6-7-22(10-13(15)4-5-16(23)24)17(25)14-8-20-18(19)21-12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3,(H2,19,20,21)/t13-,15+/m0/s1
• InChIKey: VWVFSBYXCIWQCR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-amino-4-methyl-5-pyrimidinyl)carbonyl]-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.993582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.096516505
• LogD (pH = 7.4): 0.09850123
• Log P: 0.0985266
• 摩尔折射率: 96.9386 cm^3
• 极化性: 36.16194 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.15
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3