1-[(4aR,8aR)-7-(2-amino-5-ethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 743468
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(ncc1CC)N)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CCc1cnc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)N
• InChI: InChI=1S/C16H25N5O2/c1-3-12-8-18-15(17)19-14(12)21-7-5-16(23)4-6-20(11(2)22)9-13(16)10-21/h8,13,23H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t13-,16-/m0/s1
• InChIKey: WLTYFKWUEFEAEN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2-amino-5-ethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2-amino-5-ethylpyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(2-amino-5-ethylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.289282
• LogD (pH = 7.4): -0.2228547
• Log P: -0.07028496
• 摩尔折射率: 90.2456 cm^3
• 极化性: 33.24278 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.87
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2