(4aS,8aS)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 443244
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H23N5O2/c20-6-4-16-12-7-13(18-10-17-12)19-5-2-14(21)1-3-15-8-11(14)9-19/h7,10-11,15,20-21H,1-6,8-9H2,(H,16,17,18)/t11-,14-/m0/s1
• InChIKey: CCRPKOZDPPWMNH-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.362862
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.710075
• LogD (pH = 7.4): -3.401185
• Log P: -1.1109437
• 摩尔折射率: 83.1907 cm^3
• 极化性: 30.566 Å^3
• 极化表面积: 93.54 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: 5
• 质子供体: 4
• Log P: 0.27
• LOG S: -0.56
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 4