1-[(4aR,8aR)-7-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 705031
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1CCCC)C)N)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)N
• InChI: InChI=1S/C19H31N5O2/c1-4-5-6-16-13(2)21-18(20)22-17(16)24-10-8-19(26)7-9-23(14(3)25)11-15(19)12-24/h15,26H,4-12H2,1-3H3,(H2,20,21,22)/t15-,19-/m0/s1
• InChIKey: QMHADOZIIFWWQC-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(2-amino-5-butyl-6-methylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8147097
• LogD (pH = 7.4): 0.45774716
• Log P: 0.95022255
• 摩尔折射率: 104.0391 cm^3
• 极化性: 38.672157 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4