(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 560171
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)N)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c21-20-22-11-8-18(23-20)24-12-10-17-16(14-24)6-7-19(26)25(17)13-9-15-4-2-1-3-5-15/h1-5,8,11,16-17H,6-7,9-10,12-14H2,(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: GKPNOYDURJRSEQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-aminopyrimidin-4-yl)-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.83083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8244975
• LogD (pH = 7.4): 1.8929523
• Log P: 2.1404965
• 摩尔折射率: 103.8408 cm^3
• 极化性: 38.573856 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4