(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(cyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 552676
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)N)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C20H29N5O/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/h4,8,11,16-17H,1-3,5-7,9-10,12-14H2,(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: XFLNCOXQCGXAEX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(cyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(cyclohex-1-en-1-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-aminopyrimidin-4-yl)-1-(2-cyclohex-1-en-1-ylethyl)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): 0.88668174
• LogD (pH = 7.4): 1.9551368
• Log P: 2.2026808
• 摩尔折射率: 105.7462 cm^3
• 极化性: 39.06131 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: 3.08
• LOG S: -4.42
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4